3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid

C11H17N3O3 — CID 43211034

IUPAC3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-7(2)9(11(16)17)13-10(15)8(3)14-6-4-5-12-14/h4-9H,1-3H3,(H,13,15)(H,16,17)
InChIKeyJQDMTQPTBWDFHF-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.67
Rot. Bonds5

About 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid

3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 43211034) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID43211034
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCC(C)C(NC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-7(2)9(11(16)17)13-10(15)8(3)14-6-4-5-12-14/h4-9H,1-3H3,(H,13,15)(H,16,17)
InChIKeyJQDMTQPTBWDFHF-UHFFFAOYSA-N
XLogP0.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
CID 65220604
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyrazol-1-ylpropanamide
CID 79252196
N-(4-hydroxybutan-2-yl)-2-pyrazol-1-ylpropanamide
CID 81047310
N-(1-aminopropan-2-yl)-2-pyrazol-1-ylpropanamide
CID 63732994
2-methyl-3-(2-pyrazol-1-ylpropanoylamino)propanoic acid
CID 62676010
(2R)-2-(2-pyrazol-1-ylpropanoylamino)hexanedioic acid
CID 107831630
N-[(1R)-2-hydroxy-1-phenylethyl]-2-pyrazol-1-ylpropanamide
CID 103772679
(2R)-N-[(S)-phenyl(pyridin-4-yl)methyl]-2-pyrazol-1-ylpropanamide
CID 95934280
N-[cyclopropyl(phenyl)methyl]-2-pyrazol-1-ylpropanamide
CID 134048874
(2S)-2-[[(2S)-2-[4-[(1R)-1-amino-2-hydroxypropyl]triazol-1-yl]propanoyl]amino]-3-methylbutanoic acid
CID 132541029
N-(2-methylsulfanyl-1-phenylethyl)-2-pyrazol-1-ylpropanamide
CID 75372358
N-[1-(4-bromophenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 47156459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid (CID 43211034) is 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid is CC(C)C(NC(=O)C(C)n1cccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is JQDMTQPTBWDFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7(2)9(11(16)17)13-10(15)8(3)14-6-4-5-12-14/h4-9H,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid?
3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 239.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 43211034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).