1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid

C12H12N2O2 — CID 14354451

IUPAC1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)11-7-10(12(15)16)13-14(11)2/h3-7H,1-2H3,(H,15,16)
InChIKeyYEUAPBXLRBVFJX-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds2

About 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid

1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (PubChem CID 14354451) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
PubChem CID14354451
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)cc1
InChIInChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)11-7-10(12(15)16)13-14(11)2/h3-7H,1-2H3,(H,15,16)
InChIKeyYEUAPBXLRBVFJX-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

3-(3,5-Dimethyl-1H-pyrazol-1-yl)benzoic acid
CID 612274
Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
1,5-diphenyl-1H-pyrazole-3-carboxylic acid
CID 869152
4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704
1-(4-fluorophenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid
CID 1477271
5-tert-Butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 611222
3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
CID 6498679
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092
Ethyl 3-phenyl-1-(phenylmethyl)-1H-pyrazole-5-carboxylate
CID 3403603

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid (CID 14354451) is 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2C)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is YEUAPBXLRBVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)11-7-10(12(15)16)13-14(11)2/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid?
1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic 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 1-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 14354451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).