3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid

C17H15N3O2 — CID 174755409

IUPAC3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1cccc(Nc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C17H15N3O2/c1-12-6-5-7-13(10-12)18-16-15(17(21)22)11-20(19-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,19)(H,21,22)
InChIKeyRPEHMHDJCYSNNI-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.62
Rot. Bonds4

About 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid

3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid (PubChem CID 174755409) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid
PubChem CID174755409
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid
SMILESCc1cccc(Nc2nn(-c3ccccc3)cc2C(=O)O)c1
InChIInChI=1S/C17H15N3O2/c1-12-6-5-7-13(10-12)18-16-15(17(21)22)11-20(19-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,19)(H,21,22)
InChIKeyRPEHMHDJCYSNNI-UHFFFAOYSA-N
XLogP3.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
N-(3-methylphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 150668584
1-[2-[2-(1,3-diphenylpyrazole-4-carbonyl)hydrazinyl]-2-oxoethyl]-3-(3-methylphenyl)urea
CID 38746104
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352
N-(3-methylphenyl)-3-phenylimidazole-4-carboxamide
CID 27166887
2-[[6-(3-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195056
N-(4-acetamido-2-chlorophenyl)-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 56580220
N-[3-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 38396952
2-methyl-6-(3-methylanilino)pyrimidine-4-carboxylic acid
CID 82293662
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703470

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid (CID 174755409) is 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid is Cc1cccc(Nc2nn(-c3ccccc3)cc2C(=O)O)c1.
What is the InChIKey of 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is RPEHMHDJCYSNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12-6-5-7-13(10-12)18-16-15(17(21)22)11-20(19-16)14-8-3-2-4-9-14/h2-11H,1H3,(H,18,19)(H,21,22).
What are the key properties of 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid?
3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylanilino)-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 174755409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).