3-(4-nitropyrazole-1-carbonyl)chromen-2-one

C13H7N3O5 — CID 671849

IUPAC3-(4-nitropyrazole-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H7N3O5/c17-12(15-7-9(6-14-15)16(19)20)10-5-8-3-1-2-4-11(8)21-13(10)18/h1-7H
InChIKeyLSQKXDRXDUPDHA-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.59
Rot. Bonds2

About 3-(4-nitropyrazole-1-carbonyl)chromen-2-one

3-(4-nitropyrazole-1-carbonyl)chromen-2-one (PubChem CID 671849) has the molecular formula C13H7N3O5 and a molecular weight of 285.22 g/mol. Its IUPAC name is 3-(4-nitropyrazole-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-nitropyrazole-1-carbonyl)chromen-2-one
PubChem CID671849
Molecular FormulaC13H7N3O5
Molecular Weight285.22 g/mol
Exact Mass285.04
IUPAC Name3-(4-nitropyrazole-1-carbonyl)chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H7N3O5/c17-12(15-7-9(6-14-15)16(19)20)10-5-8-3-1-2-4-11(8)21-13(10)18/h1-7H
InChIKeyLSQKXDRXDUPDHA-UHFFFAOYSA-N
XLogP1.59
TPSA108.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-nitropyrazole-1-carbonyl)chromen-2-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

N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2H-chromene-3-carboxamide
CID 753177
6-Nitro-3-(pyrazole-1-carbonyl)chromen-2-one
CID 1245763
3-[(4-bromo-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 685669
3-[(4-methyl-1H-pyrazol-1-yl)carbonyl]-2H-chromen-2-one
CID 1245494
3-[(3-Methylpyrazolyl)carbonyl]chromen-2-one
CID 1652556
N-(1-methylpyrazol-4-yl)-2H-chromene-3-carboxamide
CID 32606480
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-6-nitro-2-oxo-2H-chromene-3-carboxamide
CID 2970733
3-(1H-pyrazol-1-ylcarbonyl)-2H-chromen-2-one
CID 844698
3-[(3-Methylpyrazolyl)carbonyl]-6-nitrochromen-2-one
CID 974755
3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperazine-1-carbonyl}-2H-chromen-2-one
CID 52907348
2-oxo-N-(2-(6-oxo-3-(1H-pyrazol-1-yl)pyridazin-1(6H)-yl)ethyl)-2H-chromene-3-carboxamide
CID 56765796
3-(3,5-Dimethyl-4-nitropyrazole-1-carbonyl)chromen-2-one
CID 3515940

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitropyrazole-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-nitropyrazole-1-carbonyl)chromen-2-one (CID 671849) is 3-(4-nitropyrazole-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-nitropyrazole-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-nitropyrazole-1-carbonyl)chromen-2-one is O=C(c1cc2ccccc2oc1=O)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(4-nitropyrazole-1-carbonyl)chromen-2-one?
The InChIKey is LSQKXDRXDUPDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O5/c17-12(15-7-9(6-14-15)16(19)20)10-5-8-3-1-2-4-11(8)21-13(10)18/h1-7H.
What are the key properties of 3-(4-nitropyrazole-1-carbonyl)chromen-2-one?
3-(4-nitropyrazole-1-carbonyl)chromen-2-one has a molecular weight of 285.22 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitropyrazole-1-carbonyl)chromen-2-one is sourced from PubChem (CID 671849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).