Cas no 839714-33-9 (1-Isopropyl-1H-pyrazole-5-boronic acid)

1-Isopropyl-1H-pyrazole-5-boronic acid structure
839714-33-9 structure
Product Name:1-Isopropyl-1H-pyrazole-5-boronic acid
CAS No:839714-33-9
MF:C6H11BN2O2
MW:153.974741220474
MDL:MFCD11098002
CID:1056826
PubChem ID:23139440
Update Time:2024-10-26

1-Isopropyl-1H-pyrazole-5-boronic acid Chemical and Physical Properties

Names and Identifiers

    • B-[1-(1-methylethyl)-1H-pyrazol-5-yl]-Boronic acid
    • 1-Isopropylpyrazole-5-boronic Acid
    • (2-propan-2-ylpyrazol-3-yl)boronic acid
    • 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine
    • 1-Isopropyl-1H-pyrazole-5-boronic acid
    • 2-isopropyl-2H-pyrazole-3-boronic acid
    • B-[1-(1-Methylethyl)-1H-pyrazol-5-yl]boronic acid (ACI)
    • Boronic acid, [1-(1-methylethyl)-1H-pyrazol-5-yl]- (9CI)
    • (1-Isopropyl-1H-pyrazol-5-yl)boronic acid
    • 1-Isopropyl-1H-pyrazole-5-boronicacid
    • 839714-33-9
    • EN300-7268580
    • 2-ISOPROPYLPYRAZOL-3-YLBORONIC ACID
    • [1-(propan-2-yl)-1H-pyrazol-5-yl]boronic acid
    • B-[1-(1-Methylethyl)-1H-pyrazol-5-yl]boronic acid
    • SCHEMBL3663108
    • 1-isopropyl-1H-pyrazol-5-ylboronic acid
    • DA-16942
    • 4UM9YM3KFF
    • Boronic acid, B-[1-(1-methylethyl)-1H-pyrazol-5-yl]-
    • AKOS003585318
    • (1-Isopropyl-1H-pyrazol-5-yl)boronicacid
    • CS-B1110
    • AB63080
    • MFCD11098002
    • RWQOGZHKBNANKP-UHFFFAOYSA-N
    • GS-6174
    • Boronic acid, [1-(1-methylethyl)-1H-pyrazol-5-yl]-
    • MDL: MFCD11098002
    • Inchi: 1S/C6H11BN2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5,10-11H,1-2H3
    • InChI Key: RWQOGZHKBNANKP-UHFFFAOYSA-N
    • SMILES: OB(C1N(C(C)C)N=CC=1)O

Computed Properties

  • Exact Mass: 154.09100
  • Monoisotopic Mass: 154.0913578 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 132
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 153.98
  • Topological Polar Surface Area: 58.3?2

Experimental Properties

  • Boiling Point: 312.0±34.0℃ at 760 mmHg
  • PSA: 58.28000
  • LogP: -0.85620

1-Isopropyl-1H-pyrazole-5-boronic acid Security Information

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1-Isopropyl-1H-pyrazole-5-boronic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  30 min, -78 °C; 2 h, -78 °C
1.2 45 min, -78 °C; -78 °C → rt; overnight, rt
1.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 7
Reference
Discovery of 1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea (Nelotanserin) and Related 5-Hydroxytryptamine2A Inverse Agonists for the Treatment of Insomnia
Teegarden, Bradley R.; et al, Journal of Medicinal Chemistry, 2010, 53(5), 1923-1936

Production Method 2

Reaction Conditions
1.1 Reagents: Sodium hydroxide Solvents: Water ;  7 d, rt → reflux; cooled
2.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  30 min, -78 °C; 2 h, -78 °C
2.2 45 min, -78 °C; -78 °C → rt; overnight, rt
2.3 Reagents: Hydrochloric acid Solvents: Water ;  pH 7
Reference
Discovery of 1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea (Nelotanserin) and Related 5-Hydroxytryptamine2A Inverse Agonists for the Treatment of Insomnia
Teegarden, Bradley R.; et al, Journal of Medicinal Chemistry, 2010, 53(5), 1923-1936

1-Isopropyl-1H-pyrazole-5-boronic acid Raw materials

1-Isopropyl-1H-pyrazole-5-boronic acid Preparation Products

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