Cas no 61490-97-9 (1H-Pyrazole, 3-butyl-5-pentyl-)
61490-97-9 structure
Product Name:1H-Pyrazole, 3-butyl-5-pentyl-
CAS No:61490-97-9
MF:C12H22N2
MW:194.316483020782
CID:477523
PubChem ID:12348689
Update Time:2025-04-19
1H-Pyrazole, 3-butyl-5-pentyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrazole, 3-butyl-5-pentyl-
- 3-butyl-5-pentyl-1H-pyrazole
- DTXSID10493101
- 61490-97-9
-
- Inchi： 1S/C12H22N2/c1-3-5-7-9-12-10-11(13-14-12)8-6-4-2/h10H,3-9H2,1-2H3,(H,13,14)
- InChI Key： KLTNIOZSFZCHNI-UHFFFAOYSA-N
- SMILES： N1C(=CC(CCCC)=N1)CCCCC
Computed Properties
- Exact Mass: 194.17846
- Monoisotopic Mass: 194.178298710g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 7
- Complexity: 136
- 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: 4.2
- Topological Polar Surface Area: 28.7?2
Experimental Properties
- PSA: 28.68
1H-Pyrazole, 3-butyl-5-pentyl- Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
61490-97-9 (1H-Pyrazole, 3-butyl-5-pentyl-) Related Products
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