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

C17H19ClN2O2 — CID 170835961

IUPAC2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2cnn(C3CCCCC3)c2)c1
InChIInChI=1S/C17H19ClN2O2/c18-16-7-6-12(9-17(21)22)8-15(16)13-10-19-20(11-13)14-4-2-1-3-5-14/h6-8,10-11,14H,1-5,9H2,(H,21,22)
InChIKeyJHNBEIUCVJBPRY-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.34
Rot. Bonds4

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

2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid (PubChem CID 170835961) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid
PubChem CID170835961
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cl)c(-c2cnn(C3CCCCC3)c2)c1
InChIInChI=1S/C17H19ClN2O2/c18-16-7-6-12(9-17(21)22)8-15(16)13-10-19-20(11-13)14-4-2-1-3-5-14/h6-8,10-11,14H,1-5,9H2,(H,21,22)
InChIKeyJHNBEIUCVJBPRY-UHFFFAOYSA-N
XLogP4.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-3-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 170835965
methyl 2-[3-(1-cyclopentylpyrazol-4-yl)-4-hydroxyphenyl]acetate
CID 171369408
2-[3-(1-cyclohexylpyrazol-4-yl)-4-fluorophenyl]acetonitrile
CID 175670119
[6-(1-cyclohexylpyrazol-4-yl)naphthalen-2-yl]methanol
CID 172868823
2-[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]acetic acid
CID 166637762
2-(1-cycloheptylpyrazol-4-yl)aniline
CID 82927063
2-[1-(thietan-3-yl)pyrazol-4-yl]acetic acid
CID 84733617
2-(1-cyclohexylpyrazol-4-yl)-4-fluoroaniline
CID 171116031
5-(1-cyclohexylpyrazol-4-yl)-3-methylpyridine-2-carboxylic acid
CID 171365297
1-cyclohexylpyrazole-4-carbonyl chloride
CID 83814222
6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde
CID 172909389
4-(1-cyclohexylpyrazol-4-yl)-2,6-dimethylphenol
CID 171921837

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid (CID 170835961) is 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid is O=C(O)Cc1ccc(Cl)c(-c2cnn(C3CCCCC3)c2)c1.
What is the InChIKey of 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid?
The InChIKey is JHNBEIUCVJBPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c18-16-7-6-12(9-17(21)22)8-15(16)13-10-19-20(11-13)14-4-2-1-3-5-14/h6-8,10-11,14H,1-5,9H2,(H,21,22).
What are the key properties of 2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid?
2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid has a molecular weight of 318.80 g/mol, XLogP of 4.34, 4 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-cyclohexylpyrazol-4-yl)phenyl]acetic acid is sourced from PubChem (CID 170835961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).