2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile

C16H17N3 — CID 82087736

IUPAC2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile
SMILESCc1ccc(-n2nc(CC#N)cc2C2CC2)cc1C
InChIInChI=1S/C16H17N3/c1-11-3-6-15(9-12(11)2)19-16(13-4-5-13)10-14(18-19)7-8-17/h3,6,9-10,13H,4-5,7H2,1-2H3
InChIKeyXAFMFTZSEXWRRD-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.43
Rot. Bonds3

About 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile

2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile (PubChem CID 82087736) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile
PubChem CID82087736
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile
SMILESCc1ccc(-n2nc(CC#N)cc2C2CC2)cc1C
InChIInChI=1S/C16H17N3/c1-11-3-6-15(9-12(11)2)19-16(13-4-5-13)10-14(18-19)7-8-17/h3,6,9-10,13H,4-5,7H2,1-2H3
InChIKeyXAFMFTZSEXWRRD-UHFFFAOYSA-N
XLogP3.43
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile
CID 82087737
2-[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-3-yl]acetonitrile
CID 82084653
2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82094251
2-[1-(4-cyclopropylphenyl)pyrazol-3-yl]acetonitrile
CID 121450894
[5-cyclopropyl-1-(3-fluorophenyl)pyrazol-3-yl]methanol
CID 82082370
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
[5-cyclopropyl-1-(2,4,6-trimethylphenyl)pyrazol-3-yl]methanol
CID 82089024
2-[4-(3,4-dimethylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetonitrile
CID 15921910
2-[1-(2-methoxy-5-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82084697
2-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82078555
3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
CID 50974074
4-[(1S)-1-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
CID 95126549

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile (CID 82087736) is 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile is Cc1ccc(-n2nc(CC#N)cc2C2CC2)cc1C.
What is the InChIKey of 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The InChIKey is XAFMFTZSEXWRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-3-6-15(9-12(11)2)19-16(13-4-5-13)10-14(18-19)7-8-17/h3,6,9-10,13H,4-5,7H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile?
2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile is sourced from PubChem (CID 82087736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).