Cas no 479028-69-8 (5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid)
![5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid structure](https://ossimg.kuujia.com/scimg/479500/479028-69-8x500.png)
479028-69-8 structure
Product Name:5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
CAS No:479028-69-8
MF:C13H14N2O2
MW:230.262463092804
CID:2647789
PubChem ID:82288724
Update Time:2025-04-21
5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties
Names and Identifiers
-
- 5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid
- DTXSID001168499
- 479028-69-8
-
- Inchi： 1S/C13H14N2O2/c1-9-4-3-5-11(6-9)8-15-10(2)7-12(14-15)13(16)17/h3-7H,8H2,1-2H3,(H,16,17)
- InChI Key： RTRMDMMLDYASHB-UHFFFAOYSA-N
- SMILES： OC(C1C=C(C)N(CC2C=CC=C(C)C=2)N=1)=O
Computed Properties
- Exact Mass: 230.105527694Da
- Monoisotopic Mass: 230.105527694Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 283
- 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
- XLogP3: 2.5
- Topological Polar Surface Area: 55.1?2
5-Methyl-1-[(3-methylphenyl)methyl]-1H-pyrazole-3-carboxylic acid Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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