4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid

C18H21FN2O2 — CID 171365282

IUPAC4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid
SMILESCc1cc(-c2cnn(CC3CCCCC3)c2)cc(F)c1C(=O)O
InChIInChI=1S/C18H21FN2O2/c1-12-7-14(8-16(19)17(12)18(22)23)15-9-20-21(11-15)10-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,22,23)
InChIKeyGRUYJVFUZQUDDP-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.28
Rot. Bonds4

About 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid

4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid (PubChem CID 171365282) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid
PubChem CID171365282
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid
SMILESCc1cc(-c2cnn(CC3CCCCC3)c2)cc(F)c1C(=O)O
InChIInChI=1S/C18H21FN2O2/c1-12-7-14(8-16(19)17(12)18(22)23)15-9-20-21(11-15)10-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,22,23)
InChIKeyGRUYJVFUZQUDDP-UHFFFAOYSA-N
XLogP4.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-cyclopentylpyrazol-4-yl)-2-fluoro-6-methylbenzoic acid
CID 171365273
[4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-5-methylphenyl]methanol
CID 171906146
4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid
CID 172876924
2-[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637762
2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
CID 172876929
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
CID 172989938
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline
CID 171394110
4-(1-cyclopropylsulfonylpyrazol-4-yl)-2,6-dimethylbenzoic acid
CID 172876921
1-[1-(cyclopentylmethyl)pyrazol-4-yl]ethanone
CID 62727814

Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid?
The IUPAC name of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid (CID 171365282) is 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid.
What is the SMILES notation for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid?
The canonical SMILES for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid is Cc1cc(-c2cnn(CC3CCCCC3)c2)cc(F)c1C(=O)O.
What is the InChIKey of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid?
The InChIKey is GRUYJVFUZQUDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-12-7-14(8-16(19)17(12)18(22)23)15-9-20-21(11-15)10-13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,22,23).
What are the key properties of 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid?
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid has a molecular weight of 316.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid is sourced from PubChem (CID 171365282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).