3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid

C9H14N4O3 — CID 96603477

IUPAC3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1ccn[nH]1
InChIInChI=1S/C9H14N4O3/c1-9(2,5-7(14)15)13(8(10)16)6-3-4-11-12-6/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15)
InChIKeyZXRKPLOJNDLRQL-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.55
Rot. Bonds4

About 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid

3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid (PubChem CID 96603477) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid
PubChem CID96603477
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1ccn[nH]1
InChIInChI=1S/C9H14N4O3/c1-9(2,5-7(14)15)13(8(10)16)6-3-4-11-12-6/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15)
InChIKeyZXRKPLOJNDLRQL-UHFFFAOYSA-N
XLogP0.55
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic 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-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid (CID 96603477) is 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)N(C(N)=O)c1ccn[nH]1.
What is the InChIKey of 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid?
The InChIKey is ZXRKPLOJNDLRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,5-7(14)15)13(8(10)16)6-3-4-11-12-6/h3-4H,5H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15).
What are the key properties of 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid?
3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid has a molecular weight of 226.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 96603477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).