3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid

C14H15ClN2O2 — CID 105423932

IUPAC3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1c(-c2ccccc2Cl)cnn1C)C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-9(14(18)19)7-13-11(8-16-17(13)2)10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyJFDXLJRHSBMBJZ-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.00
Rot. Bonds4

About 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid

3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid (PubChem CID 105423932) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid
PubChem CID105423932
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1c(-c2ccccc2Cl)cnn1C)C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-9(14(18)19)7-13-11(8-16-17(13)2)10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19)
InChIKeyJFDXLJRHSBMBJZ-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Lonazolac
CID 68706
8-(4,5-Diphenyl-pyrazol-1-yl)-octanoic acid
CID 10090048
9-(3,4-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10090958
9-(4,5-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10452166
ethyl 4-(4-chlorobenzyl)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate
CID 16190369
2-[1-[(2,5-Dichlorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 70696284
3,4-diphenyl-1H-pyrazole-1-octanoic acid
CID 15725733
9-(3,4-Diphenylpyrazol-1-yl)nonanoic acid;hydrate
CID 67794220
3-(2-chlorophenyl)-1-methyl-1H-pyrazole-4-carboxylic acid
CID 43141394
9-(3-Benzhydrylpyrazol-1-yl)nonanoic acid
CID 10408084
9-(5-Benzhydrylpyrazol-1-yl)nonanoic acid
CID 11741141
7-(3,4-Diphenylpyrazol-1-yl)heptanoic acid
CID 15725732

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid (CID 105423932) is 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid is CC(Cc1c(-c2ccccc2Cl)cnn1C)C(=O)O.
What is the InChIKey of 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid?
The InChIKey is JFDXLJRHSBMBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-9(14(18)19)7-13-11(8-16-17(13)2)10-5-3-4-6-12(10)15/h3-6,8-9H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid?
3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid has a molecular weight of 278.74 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 105423932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).