2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

C8H12N4O4 — CID 64581687

IUPAC2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(CC(N)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-4-7(12(15)16)5(2)11(10-4)3-6(9)8(13)14/h6H,3,9H2,1-2H3,(H,13,14)
InChIKeyWVAUGGJKPURIES-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.18
Rot. Bonds4

About 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid

2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (PubChem CID 64581687) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
PubChem CID64581687
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
SMILESCc1nn(CC(N)C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4/c1-4-7(12(15)16)5(2)11(10-4)3-6(9)8(13)14/h6H,3,9H2,1-2H3,(H,13,14)
InChIKeyWVAUGGJKPURIES-UHFFFAOYSA-N
XLogP-0.18
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic 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

1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-amine
CID 102689139
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoic acid
CID 170879803
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
(1S)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-phenylethanol
CID 40808608
1-(3-bromo-2-methylpropyl)-3,5-dimethyl-4-nitropyrazole
CID 64996121
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
3-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-hydroxypropyl]amino]propane-1,2-diol
CID 66168892
ethyl 2-amino-3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]propanoate
CID 170885457

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid (CID 64581687) is 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is Cc1nn(CC(N)C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
The InChIKey is WVAUGGJKPURIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-4-7(12(15)16)5(2)11(10-4)3-6(9)8(13)14/h6H,3,9H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid?
2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid has a molecular weight of 228.21 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 64581687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).