3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

C9H13N3O3 — CID 43565582

IUPAC3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)7(9(14)15)12-8(13)6-3-10-11-4-6/h3-5,7H,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKSPGINUPSKYFCC-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.25
Rot. Bonds4

About 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid

3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (PubChem CID 43565582) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
PubChem CID43565582
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1cn[nH]c1)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-5(2)7(9(14)15)12-8(13)6-3-10-11-4-6/h3-5,7H,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKSPGINUPSKYFCC-UHFFFAOYSA-N
XLogP0.25
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid (CID 43565582) is 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is CC(C)C(NC(=O)c1cn[nH]c1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
The InChIKey is KSPGINUPSKYFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)7(9(14)15)12-8(13)6-3-10-11-4-6/h3-5,7H,1-2H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid?
3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-pyrazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 43565582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).