3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid

C10H14N4O6 — CID 66003089

IUPAC3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)Cn1ccc([N+](=O)[O-])n1)CC(=O)O
InChIInChI=1S/C10H14N4O6/c1-10(18,4-9(16)17)6-11-8(15)5-13-3-2-7(12-13)14(19)20/h2-3,18H,4-6H2,1H3,(H,11,15)(H,16,17)
InChIKeyRCURIJNQARWHTJ-UHFFFAOYSA-N
MW286.24 g/mol
LogP-0.87
Rot. Bonds7

About 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 66003089) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID66003089
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)Cn1ccc([N+](=O)[O-])n1)CC(=O)O
InChIInChI=1S/C10H14N4O6/c1-10(18,4-9(16)17)6-11-8(15)5-13-3-2-7(12-13)14(19)20/h2-3,18H,4-6H2,1H3,(H,11,15)(H,16,17)
InChIKeyRCURIJNQARWHTJ-UHFFFAOYSA-N
XLogP-0.87
TPSA147.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]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

Related Compounds

N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-(3-methoxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 19521736
N-[3-(dimethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521579
N-(2-hydroxy-3-methylbutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115744501
N-[3-(hydroxymethyl)pentan-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 55082351
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
N-[(2-methylpyrazol-3-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521589
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid (CID 66003089) is 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid is CC(O)(CNC(=O)Cn1ccc([N+](=O)[O-])n1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is RCURIJNQARWHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O6/c1-10(18,4-9(16)17)6-11-8(15)5-13-3-2-7(12-13)14(19)20/h2-3,18H,4-6H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 286.24 g/mol, XLogP of -0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 66003089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).