2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid

C18H21ClN2O2 — CID 170835965

IUPAC2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2cnn(CC3CCCCC3)c2)c1
InChIInChI=1S/C18H21ClN2O2/c19-17-7-6-14(9-18(22)23)8-16(17)15-10-20-21(12-15)11-13-4-2-1-3-5-13/h6-8,10,12-13H,1-5,9,11H2,(H,22,23)
InChIKeyBQAWVUFYAQDPOV-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.41
Rot. Bonds5

About 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid

2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid (PubChem CID 170835965) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
PubChem CID170835965
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2cnn(CC3CCCCC3)c2)c1
InChIInChI=1S/C18H21ClN2O2/c19-17-7-6-14(9-18(22)23)8-16(17)15-10-20-21(12-15)11-13-4-2-1-3-5-13/h6-8,10,12-13H,1-5,9,11H2,(H,22,23)
InChIKeyBQAWVUFYAQDPOV-UHFFFAOYSA-N
XLogP4.41
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637762
2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid
CID 170835961
6-chloro-5-[1-(cyclopentylmethyl)pyrazol-4-yl]-N-methylpyridine-2-carboxamide
CID 129301785
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
5-[1-(cyclobutylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172677644
[4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-5-methylphenyl]methanol
CID 171906146
2-[4-[1-(cyclobutylmethyl)pyrazol-4-yl]phenyl]ethanamine
CID 166637784
4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-6-methylbenzoic acid
CID 171365282
2-chloro-1-[1-(cyclohexylmethyl)pyrazol-4-yl]ethanone
CID 122240834
2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
CID 172915473
6-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxylic acid
CID 172868753
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-methylsulfonylaniline
CID 166176429

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid (CID 170835965) is 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2cnn(CC3CCCCC3)c2)c1.
What is the InChIKey of 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid?
The InChIKey is BQAWVUFYAQDPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-17-7-6-14(9-18(22)23)8-16(17)15-10-20-21(12-15)11-13-4-2-1-3-5-13/h6-8,10,12-13H,1-5,9,11H2,(H,22,23).
What are the key properties of 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid?
2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid has a molecular weight of 332.83 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 170835965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).