4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid

C12H12N2O2 — CID 103131531

IUPAC4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccn(C)n2)c1
InChIInChI=1S/C12H12N2O2/c1-8-3-4-9(12(15)16)10(7-8)11-5-6-14(2)13-11/h3-7H,1-2H3,(H,15,16)
InChIKeyFYRVJEFTAOBCEF-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds2

About 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid

4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid (PubChem CID 103131531) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid
PubChem CID103131531
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccn(C)n2)c1
InChIInChI=1S/C12H12N2O2/c1-8-3-4-9(12(15)16)10(7-8)11-5-6-14(2)13-11/h3-7H,1-2H3,(H,15,16)
InChIKeyFYRVJEFTAOBCEF-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(1-methylpyrazol-3-yl)benzoic acid
CID 103131524
2-chloro-4-(1-methylpyrazol-3-yl)benzoic acid
CID 10889933
2-fluoro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 107957601
3-(2,5-dimethylphenyl)-1-methylpyrazole-4-carboxylic acid
CID 43141377
2,4-dichloro-3-(1-methylpyrazol-3-yl)benzoic acid
CID 142642830
4-methyl-2-(1-methylpyrazol-3-yl)pyridine
CID 130225331
2-carboxy-5-methylphenolate
CID 54675829
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
CID 118392441
2,4-dimethyl-N-(1-methylpyrazol-3-yl)benzamide
CID 19405127
4-methyl-2-(3-methylpyrazol-1-yl)benzoic acid
CID 62702386
4-methyl-2-(1-methylpyrazol-3-yl)-1,3-oxazole-5-carboxylic acid
CID 103123488
5-(2,5-dimethylphenyl)-2,4-dimethylbenzoic acid
CID 107515552

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid (CID 103131531) is 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid is Cc1ccc(C(=O)O)c(-c2ccn(C)n2)c1.
What is the InChIKey of 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid?
The InChIKey is FYRVJEFTAOBCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-3-4-9(12(15)16)10(7-8)11-5-6-14(2)13-11/h3-7H,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid?
4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid has a molecular weight of 216.24 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 103131531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).