2-amino-3-(3-nitropyrazol-1-yl)propanoic acid

C6H8N4O4 — CID 64581886

IUPAC2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
SMILESNC(Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C6H8N4O4/c7-4(6(11)12)3-9-2-1-5(8-9)10(13)14/h1-2,4H,3,7H2,(H,11,12)
InChIKeyDBCYJYRCYKHTBS-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.80
Rot. Bonds4

About 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid

2-amino-3-(3-nitropyrazol-1-yl)propanoic acid (PubChem CID 64581886) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
PubChem CID64581886
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
SMILESNC(Cn1ccc([N+](=O)[O-])n1)C(=O)O
InChIInChI=1S/C6H8N4O4/c7-4(6(11)12)3-9-2-1-5(8-9)10(13)14/h1-2,4H,3,7H2,(H,11,12)
InChIKeyDBCYJYRCYKHTBS-UHFFFAOYSA-N
XLogP-0.80
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.80
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'}

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Related Compounds

1-(bromomethyl)-3-nitropyrazole
CID 58266069
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862
2-methyl-3-[[2-(3-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 113415838
4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanedioic acid
CID 62112095
1-(3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61177751
N-(3-aminobutyl)-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 119495111
(2R)-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 78986511
(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
2-(3-nitropyrazol-1-yl)ethanimidamide
CID 75480582
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid (CID 64581886) is 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid is NC(Cn1ccc([N+](=O)[O-])n1)C(=O)O.
What is the InChIKey of 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid?
The InChIKey is DBCYJYRCYKHTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c7-4(6(11)12)3-9-2-1-5(8-9)10(13)14/h1-2,4H,3,7H2,(H,11,12).
What are the key properties of 2-amino-3-(3-nitropyrazol-1-yl)propanoic acid?
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid has a molecular weight of 200.15 g/mol, XLogP of -0.80, 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-nitropyrazol-1-yl)propanoic acid is sourced from PubChem (CID 64581886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).