3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid

C12H11ClN2O3 — CID 82304555

IUPAC3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(C)n2)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-15-10(12(16)17)6-9(14-15)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17)
InChIKeyCNRPHXAWNHKRKA-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.45
Rot. Bonds3

About 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid

3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 82304555) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID82304555
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)n(C)n2)cc1Cl
InChIInChI=1S/C12H11ClN2O3/c1-15-10(12(16)17)6-9(14-15)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17)
InChIKeyCNRPHXAWNHKRKA-UHFFFAOYSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
2-bromo-5-(3-chloro-4-methoxyphenyl)benzoic acid
CID 114026544
6-(3-chloro-4-methoxyphenyl)-2-ethyl-4-(hydroxymethyl)pyridazin-3-one
CID 82445230
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
3-(7-methoxy-1,2-dimethylindol-3-yl)-1-methylpyrazole-5-carboxylic acid
CID 115108555
3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 84761138
6-(3-chloro-4-methoxyphenyl)-2-ethylpyrimidine-4-carboxylic acid
CID 163905465
6-chloro-2-(3-chloro-4-methoxyphenyl)quinoline-4-carboxylic acid
CID 3321960
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90613430
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid (CID 82304555) is 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)n(C)n2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is CNRPHXAWNHKRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-15-10(12(16)17)6-9(14-15)7-3-4-11(18-2)8(13)5-7/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid?
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 82304555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).