2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid

C13H15N3O3 — CID 155522278

IUPAC2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)c(=O)[nH]n1C)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-15(9-6-4-3-5-7-9)8-10-11(13(18)19)12(17)14-16(10)2/h3-7H,8H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWKFNJMDGGOCESI-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.05
Rot. Bonds4

About 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid

2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid (PubChem CID 155522278) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid
PubChem CID155522278
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid
SMILESCN(Cc1c(C(=O)O)c(=O)[nH]n1C)c1ccccc1
InChIInChI=1S/C13H15N3O3/c1-15(9-6-4-3-5-7-9)8-10-11(13(18)19)12(17)14-16(10)2/h3-7H,8H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyWKFNJMDGGOCESI-UHFFFAOYSA-N
XLogP1.05
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Antipyric acid
CID 246564
Cambridge id 6972374
CID 766763
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
3-(anilinomethyl)-2-methyl-5-oxo-1H-pyrazole-4-carboxylic acid
CID 155539527
1H-Pyrazole-4-carboxylic acid, 2,3-dihydro-3-oxo-1-phenyl-
CID 10465499
Ethyl 1-methyl-4-[(methylphenylamino)amino]-5-oxo-3-pyrroline-3-carboxylate
CID 678192
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 2384841
1H-Pyrazole-4-carboxylic acid, 1-(4-fluorophenyl)-2,5-dihydro-5-oxo-
CID 51893559
2-(4-fluorophenyl)-1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 58158461
2-(2,4-difluorophenyl)-1-methyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxylic acid
CID 58158587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid (CID 155522278) is 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid is CN(Cc1c(C(=O)O)c(=O)[nH]n1C)c1ccccc1.
What is the InChIKey of 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid?
The InChIKey is WKFNJMDGGOCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15(9-6-4-3-5-7-9)8-10-11(13(18)19)12(17)14-16(10)2/h3-7H,8H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid?
2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(N-methylanilino)methyl]-5-oxo-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 155522278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).