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

C12H12N2O2 — CID 13370519

IUPAC1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)n(C)n2)c1
InChIInChI=1S/C12H12N2O2/c1-8-4-3-5-9(6-8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
InChIKeyCTYCFHOCVWTNIX-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds2

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

1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid (PubChem CID 13370519) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
PubChem CID13370519
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
SMILESCc1cccc(-c2cc(C(=O)O)n(C)n2)c1
InChIInChI=1S/C12H12N2O2/c1-8-4-3-5-9(6-8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
InChIKeyCTYCFHOCVWTNIX-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

1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
1-methyl-3-(5-methyl-1H-indol-3-yl)pyrazole-5-carboxylic acid
CID 136985979
1-(3-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylic acid
CID 2381730
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
3-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]propanoic acid
CID 56770644
2-[3-(3-methylphenyl)-6-oxopyridazin-1-yl]acetic acid
CID 56770636
3-(7-chloro-2-methyl-1H-indol-3-yl)-1-methylpyrazole-5-carboxylic acid
CID 136986034
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
[4-(1-methyl-3-phenylpyrazole-5-carbonyl)piperazin-1-yl]-phenylmethanone
CID 166374697
1-methyl-3-[3-(oxolan-3-yloxymethyl)phenyl]pyrazole-5-carboxylic acid
CID 167836268
2-methyl-7-(3-methylphenyl)indazole-3-carboxylic acid
CID 68614458

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid (CID 13370519) is 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid is Cc1cccc(-c2cc(C(=O)O)n(C)n2)c1.
What is the InChIKey of 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid?
The InChIKey is CTYCFHOCVWTNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-4-3-5-9(6-8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid?
1-methyl-3-(3-methylphenyl)pyrazole-5-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-3-(3-methylphenyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 13370519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).