2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid

C9H13N3O4 — CID 166392919

IUPAC2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(=O)n(C)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-3-5(9(15)16)10-8(14)6-4-7(13)12(2)11-6/h4-5,11H,3H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyOXTCIGDHOXRHEI-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.69
Rot. Bonds4

About 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid

2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid (PubChem CID 166392919) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
PubChem CID166392919
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cc(=O)n(C)[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-3-5(9(15)16)10-8(14)6-4-7(13)12(2)11-6/h4-5,11H,3H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyOXTCIGDHOXRHEI-UHFFFAOYSA-N
XLogP-0.69
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 104978924
2-methyl-3-oxo-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 138035128
2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]butanoic acid
CID 84558327
2-[(1-methylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469589
2-[(1,5-dimethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43469560
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
2-(1H-1,2,4-triazole-5-carbonylamino)butanoic acid
CID 63654157
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
CID 42255033
2-[(3-methylthiophene-2-carbonyl)amino]butanoic acid
CID 43387169
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
2-[(4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119223662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid (CID 166392919) is 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cc(=O)n(C)[nH]1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
The InChIKey is OXTCIGDHOXRHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-5(9(15)16)10-8(14)6-4-7(13)12(2)11-6/h4-5,11H,3H2,1-2H3,(H,10,14)(H,15,16).
What are the key properties of 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid?
2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-oxo-1H-pyrazole-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 166392919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).