3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid

C15H17N3O3 — CID 119220723

IUPAC3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H17N3O3/c1-11(9-14(19)20)17-15(21)13-5-3-12(4-6-13)10-18-8-2-7-16-18/h2-8,11H,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyQYQUOBDSNSTNQJ-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.52
Rot. Bonds6

About 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid

3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid (PubChem CID 119220723) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
PubChem CID119220723
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C15H17N3O3/c1-11(9-14(19)20)17-15(21)13-5-3-12(4-6-13)10-18-8-2-7-16-18/h2-8,11H,9-10H2,1H3,(H,17,21)(H,19,20)
InChIKeyQYQUOBDSNSTNQJ-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121
N-(1,1-diphenylpropan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46432019
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
N-[(1R)-1-(furan-2-yl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 42102024
N-(2-hydroxy-1-phenylethyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 110001285
N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 94668085
4-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 43695373
N-(3-hydroxybutyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 111429261
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
4-(methylsulfonylmethyl)-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607203
N-(1-phenylbut-3-ynyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 71908993
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 30043833

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid (CID 119220723) is 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid?
The InChIKey is QYQUOBDSNSTNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11(9-14(19)20)17-15(21)13-5-3-12(4-6-13)10-18-8-2-7-16-18/h2-8,11H,9-10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid?
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119220723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).