3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid

C12H13N3O3 — CID 155539527

IUPAC3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCn1[nH]c(=O)c(C(=O)O)c1CNc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-15-9(10(12(17)18)11(16)14-15)7-13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyYXURSAIUJSPFDO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.02
Rot. Bonds4

About 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid

3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 155539527) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID155539527
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCn1[nH]c(=O)c(C(=O)O)c1CNc1ccccc1
InChIInChI=1S/C12H13N3O3/c1-15-9(10(12(17)18)11(16)14-15)7-13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyYXURSAIUJSPFDO-UHFFFAOYSA-N
XLogP1.02
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Antipyric acid
CID 246564
3-Oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 12485380
2-Pyrazolin-5-one, 4-diethylaminohydroxymethyl-3-methyl-1-phenyl-
CID 205107
2-methyl-5-oxo-3-[[3-(pentafluoro-lambda6-sulfanyl)anilino]methyl]-1H-pyrazole-4-carboxylic acid
CID 178243398
2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid
CID 155522278
1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-3-oxo-1-phenyl-
CID 10465499
(E)-4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 794108
4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-methyl-4-oxo-2-butenoic acid
CID 794110
1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-2,5-dihydro-5-oxo-
CID 51893559
5-ethyl-2-(4-fluorophenyl)-1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 58158597
2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 58368347
2-Phenyl-5-(trifluoromethyl)-1,3-dihydropyrazole-4-carboxylic acid
CID 66738529

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid (CID 155539527) is 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid is Cn1[nH]c(=O)c(C(=O)O)c1CNc1ccccc1.
What is the InChIKey of 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is YXURSAIUJSPFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15-9(10(12(17)18)11(16)14-15)7-13-8-5-3-2-4-6-8/h2-6,13H,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid?
3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 155539527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).