3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid

C13H14N4O3 — CID 64895291

IUPAC3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N4O3/c14-11(8-12(18)19)13(20)16-9-2-4-10(5-3-9)17-7-1-6-15-17/h1-7,11H,8,14H2,(H,16,20)(H,18,19)
InChIKeyZNROSVYCYRRWTO-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.61
Rot. Bonds5

About 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid

3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid (PubChem CID 64895291) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
PubChem CID64895291
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid
SMILESNC(CC(=O)O)C(=O)Nc1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N4O3/c14-11(8-12(18)19)13(20)16-9-2-4-10(5-3-9)17-7-1-6-15-17/h1-7,11H,8,14H2,(H,16,20)(H,18,19)
InChIKeyZNROSVYCYRRWTO-UHFFFAOYSA-N
XLogP0.61
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 43704133
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911
(2S)-2-amino-3,3-dimethyl-N-(4-pyrazol-1-ylphenyl)butanamide
CID 61177988
3-amino-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62671376
(2S,3S)-2-amino-3-methyl-N-(4-pyrazol-1-ylphenyl)pentanamide
CID 61180755
2-chloro-N-(4-pyrazol-1-ylphenyl)propanamide
CID 43697897
3-chloro-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62726808
2-amino-N-[2-oxo-2-(4-pyrazol-1-ylanilino)ethyl]pentanamide;hydrochloride
CID 119314524
2-methyl-3-(methylamino)-N-(4-pyrazol-1-ylphenyl)propanamide;hydrochloride
CID 119702362
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
1-propan-2-yl-3-(4-pyrazol-1-ylphenyl)urea
CID 110748862
5-amino-N-(4-pyrazol-1-ylphenyl)hexanamide
CID 82848976

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid (CID 64895291) is 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid is NC(CC(=O)O)C(=O)Nc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid?
The InChIKey is ZNROSVYCYRRWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-11(8-12(18)19)13(20)16-9-2-4-10(5-3-9)17-7-1-6-15-17/h1-7,11H,8,14H2,(H,16,20)(H,18,19).
What are the key properties of 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid?
3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(4-pyrazol-1-ylanilino)butanoic acid is sourced from PubChem (CID 64895291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).