2-(3-nitropyrazol-1-yl)pentan-3-one

C8H11N3O3 — CID 64868446

IUPAC2-(3-nitropyrazol-1-yl)pentan-3-one
SMILESCCC(=O)C(C)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O3/c1-3-7(12)6(2)10-5-4-8(9-10)11(13)14/h4-6H,3H2,1-2H3
InChIKeyWBMCCAISCNEGAD-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.33
Rot. Bonds4

About 2-(3-nitropyrazol-1-yl)pentan-3-one

2-(3-nitropyrazol-1-yl)pentan-3-one (PubChem CID 64868446) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(3-nitropyrazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name2-(3-nitropyrazol-1-yl)pentan-3-one
PubChem CID64868446
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-(3-nitropyrazol-1-yl)pentan-3-one
SMILESCCC(=O)C(C)n1ccc([N+](=O)[O-])n1
InChIInChI=1S/C8H11N3O3/c1-3-7(12)6(2)10-5-4-8(9-10)11(13)14/h4-6H,3H2,1-2H3
InChIKeyWBMCCAISCNEGAD-UHFFFAOYSA-N
XLogP1.33
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-nitropyrazol-1-yl)pentan-3-one 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

(2S)-2-(3-nitropyrazol-1-yl)propanoic acid
CID 107427687
1-(4-ethylphenyl)-2-(3-nitropyrazol-1-yl)propan-1-one
CID 62025115
5-[1-(3-nitropyrazol-1-yl)ethyl]furan-2-carboxylic acid
CID 79083741
2-(3-nitropyrazol-1-yl)-2-phenylacetic acid
CID 61176232
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
CID 64581886
1-heptyl-3-nitropyrazole
CID 50999822
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
1-(3-nitropyrazol-1-yl)-3-(propylamino)propan-2-ol
CID 61177751
bis(3-nitropyrazol-1-yl)boranuide
CID 101450166
2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 62112257
N-[(2R)-2-(ethylamino)propyl]-2-(3-nitropyrazol-1-yl)acetamide;hydrochloride
CID 120652830

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropyrazol-1-yl)pentan-3-one?
The IUPAC name of 2-(3-nitropyrazol-1-yl)pentan-3-one (CID 64868446) is 2-(3-nitropyrazol-1-yl)pentan-3-one.
What is the SMILES notation for 2-(3-nitropyrazol-1-yl)pentan-3-one?
The canonical SMILES for 2-(3-nitropyrazol-1-yl)pentan-3-one is CCC(=O)C(C)n1ccc([N+](=O)[O-])n1.
What is the InChIKey of 2-(3-nitropyrazol-1-yl)pentan-3-one?
The InChIKey is WBMCCAISCNEGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-3-7(12)6(2)10-5-4-8(9-10)11(13)14/h4-6H,3H2,1-2H3.
What are the key properties of 2-(3-nitropyrazol-1-yl)pentan-3-one?
2-(3-nitropyrazol-1-yl)pentan-3-one has a molecular weight of 197.19 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropyrazol-1-yl)pentan-3-one is sourced from PubChem (CID 64868446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).