3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid

C15H17N3O3 — CID 64671459

IUPAC3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C15H17N3O3/c1-15(2,10-13(19)20)17-14(21)11-4-6-12(7-5-11)18-9-3-8-16-18/h3-9H,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGIXGRUGLLWLJHZ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.86
Rot. Bonds5

About 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid

3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid (PubChem CID 64671459) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
PubChem CID64671459
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C15H17N3O3/c1-15(2,10-13(19)20)17-14(21)11-4-6-12(7-5-11)18-9-3-8-16-18/h3-9H,10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGIXGRUGLLWLJHZ-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-4-[(4-pyrazol-1-ylbenzoyl)amino]pentanoic acid
CID 119203940
3-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 64670730
methyl (3R)-3-[(4-pyrazol-1-ylbenzoyl)amino]-3-pyridin-4-ylbutanoate
CID 99787483
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide
CID 30601389
3-[[4-(hydroxymethyl)benzoyl]amino]-3-methylbutanoic acid
CID 64670755
N-(1-hydroxypropan-2-yl)-4-pyrazol-1-ylbenzamide
CID 43418766
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
2-[2,2-dimethylpropyl-(4-pyrazol-1-ylbenzoyl)amino]acetic acid
CID 138032285
N-(2-ethylphenyl)-4-pyrazol-1-ylbenzamide
CID 2992386
4-[(4-imidazol-1-ylbenzoyl)amino]-4-methylpentanoic acid
CID 119357488
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
4-pyrazol-1-yl-N-pyridin-4-ylbenzamide
CID 27700232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid (CID 64671459) is 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid?
The InChIKey is GIXGRUGLLWLJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2,10-13(19)20)17-14(21)11-4-6-12(7-5-11)18-9-3-8-16-18/h3-9H,10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid?
3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-pyrazol-1-ylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 64671459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).