2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile

C18H21N3 — CID 172915473

IUPAC2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2cnn(CC3CCCCC3)c2)c1
InChIInChI=1S/C18H21N3/c1-14-7-8-16(10-19)18(9-14)17-11-20-21(13-17)12-15-5-3-2-4-6-15/h7-9,11,13,15H,2-6,12H2,1H3
InChIKeyYLGJCOQIAQIXJX-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.31
Rot. Bonds3

About 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile

2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile (PubChem CID 172915473) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
PubChem CID172915473
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(-c2cnn(CC3CCCCC3)c2)c1
InChIInChI=1S/C18H21N3/c1-14-7-8-16(10-19)18(9-14)17-11-20-21(13-17)12-15-5-3-2-4-6-15/h7-9,11,13,15H,2-6,12H2,1H3
InChIKeyYLGJCOQIAQIXJX-UHFFFAOYSA-N
XLogP4.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-(1-propylpyrazol-4-yl)benzonitrile
CID 172915447
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 170855202
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
[4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-5-methylphenyl]methanol
CID 171906146
5-nitro-2-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 171663204
3-methoxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
CID 172914763
1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
CID 172909545
5-bromo-3-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methylpyrrolo[2,3-c]pyridine
CID 171037227
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
CID 166176429
2-[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637762

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile?
The IUPAC name of 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile (CID 172915473) is 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile?
The canonical SMILES for 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile is Cc1ccc(C#N)c(-c2cnn(CC3CCCCC3)c2)c1.
What is the InChIKey of 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile?
The InChIKey is YLGJCOQIAQIXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-14-7-8-16(10-19)18(9-14)17-11-20-21(13-17)12-15-5-3-2-4-6-15/h7-9,11,13,15H,2-6,12H2,1H3.
What are the key properties of 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile?
2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile has a molecular weight of 279.39 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile is sourced from PubChem (CID 172915473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).