3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid

C13H13ClN2O2 — CID 117416193

IUPAC3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-9(13(17)18)7-10-3-4-12(11(14)8-10)16-6-2-5-15-16/h2-6,8-9H,7H2,1H3,(H,17,18)
InChIKeyLZNGQFVRIKHBFY-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.79
Rot. Bonds4

About 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid

3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid (PubChem CID 117416193) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
PubChem CID117416193
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
SMILESCC(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-9(13(17)18)7-10-3-4-12(11(14)8-10)16-6-2-5-15-16/h2-6,8-9H,7H2,1H3,(H,17,18)
InChIKeyLZNGQFVRIKHBFY-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-pyrazol-1-ylphenyl)propan-2-ol
CID 117345834
3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
CID 117446996
1-(2-chloro-4-propan-2-ylphenyl)pyrazole
CID 138661009
3-(4-bromo-3-chlorophenyl)-2-methylpropanoic acid
CID 83745272
3-(4-chloro-3-methylphenyl)-2-methylpropanoic acid
CID 83703696
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264
3-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoic acid
CID 83549965
(2S)-3-(3-bromo-4-chlorophenyl)-2-methylpropanoic acid
CID 146013512
1-(3-chloro-4-pyrazol-1-ylphenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111474512
2-amino-N-(3-chloro-4-pyrazol-1-ylphenyl)-3-methylpentanamide
CID 119771640
2-[1-(3-chloro-4-pyrazol-1-ylphenyl)cyclopropyl]acetic acid
CID 117443366
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid (CID 117416193) is 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid is CC(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid?
The InChIKey is LZNGQFVRIKHBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9(13(17)18)7-10-3-4-12(11(14)8-10)16-6-2-5-15-16/h2-6,8-9H,7H2,1H3,(H,17,18).
What are the key properties of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid?
3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117416193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).