3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid

C9H14N4O3 — CID 96603478

IUPAC3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1cn[nH]c1
InChIInChI=1S/C9H14N4O3/c1-9(2,3-7(14)15)13(8(10)16)6-4-11-12-5-6/h4-5H,3H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15)
InChIKeyCTJXIGOMWSBEBH-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.55
Rot. Bonds4

About 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid

3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid (PubChem CID 96603478) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid
PubChem CID96603478
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)N(C(N)=O)c1cn[nH]c1
InChIInChI=1S/C9H14N4O3/c1-9(2,3-7(14)15)13(8(10)16)6-4-11-12-5-6/h4-5H,3H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15)
InChIKeyCTJXIGOMWSBEBH-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-4-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

Related Compounds

3-[carbamoyl(1H-pyrazol-5-yl)amino]-3-methylbutanoic acid
CID 96603477
3-methyl-3-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 110835054
3-[carbamoyl(1,3-oxazol-5-yl)amino]-3-methylbutanoic acid
CID 96602911
3-[carbamoyl(1H-imidazol-2-yl)amino]-3-methylbutanoic acid
CID 96603476
3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
CID 117042356
4,4-dimethyl-3-(1H-pyrazol-4-yl)pentanoic acid
CID 83879906
5-N-methyl-5-N-(1H-pyrazol-4-yl)-1H-pyrazole-3,5-dicarboxamide
CID 166349837
3-[carbamoyl-[2-(dimethylamino)ethyl]amino]-3-methylbutanoic acid
CID 96599662
1-tert-butyl-1-phenylurea
CID 19102233
2-(1H-pyrazol-4-yl)acetamide
CID 22405808
2-[tert-butyl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid
CID 79257175
N-(3,3-dimethyl-2-oxobutyl)-1H-pyrazole-4-carboxamide
CID 64991887

Frequently Asked Questions

What is the IUPAC name of 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid (CID 96603478) is 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)N(C(N)=O)c1cn[nH]c1.
What is the InChIKey of 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is CTJXIGOMWSBEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-9(2,3-7(14)15)13(8(10)16)6-4-11-12-5-6/h4-5H,3H2,1-2H3,(H2,10,16)(H,11,12)(H,14,15).
What are the key properties of 3-[carbamoyl(1H-pyrazol-4-yl)amino]-3-methylbutanoic acid?
3-[carbamoyl(1H-pyrazol-4-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-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 96603478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).