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

C12H19N3O3 — CID 65220604

IUPAC3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(2)10(12(17)18)7-13-11(16)9(3)15-6-4-5-14-15/h4-6,8-10H,7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyLKBQRRKSFIGQAS-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.92
Rot. Bonds6

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

3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid (PubChem CID 65220604) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
PubChem CID65220604
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid
SMILESCC(C)C(CNC(=O)C(C)n1cccn1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-8(2)10(12(17)18)7-13-11(16)9(3)15-6-4-5-14-15/h4-6,8-10H,7H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyLKBQRRKSFIGQAS-UHFFFAOYSA-N
XLogP0.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-pyrazol-1-ylpropanoylamino)propanoic acid
CID 62676010
4,4-dimethyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]pentanoic acid
CID 107474489
3-methyl-2-(2-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211034
5-methyl-3-[(2-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493074
N-(2-amino-2-methylpropyl)-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119626027
(2S)-N-[(2R)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541424
(2S)-N-[(2S)-2-phenoxypropyl]-2-pyrazol-1-ylpropanamide
CID 96541422
N-(3,3-diphenylpropyl)-2-pyrazol-1-ylpropanamide
CID 134060458
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyrazol-1-ylpropanamide
CID 79252196
N-(1-amino-2-methylpropan-2-yl)-2-pyrazol-1-ylpropanamide;dihydrochloride
CID 119521574
N-phenyl-2-pyrazol-1-ylpropanamide
CID 42949018
N-(4-hydroxybutan-2-yl)-2-pyrazol-1-ylpropanamide
CID 81047310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid (CID 65220604) is 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid is CC(C)C(CNC(=O)C(C)n1cccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid?
The InChIKey is LKBQRRKSFIGQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)10(12(17)18)7-13-11(16)9(3)15-6-4-5-14-15/h4-6,8-10H,7H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid?
3-methyl-2-[(2-pyrazol-1-ylpropanoylamino)methyl]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.92, 6 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)methyl]butanoic acid is sourced from PubChem (CID 65220604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).