1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone

C18H13N3O4 — CID 45277581

IUPAC1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13N3O4/c1-12(22)17-16(18(23)13-5-3-2-4-6-13)11-20(19-17)14-7-9-15(10-8-14)21(24)25/h2-11H,1H3
InChIKeyHCFFMAVQEHYRBM-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone

1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone (PubChem CID 45277581) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
PubChem CID45277581
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H13N3O4/c1-12(22)17-16(18(23)13-5-3-2-4-6-13)11-20(19-17)14-7-9-15(10-8-14)21(24)25/h2-11H,1H3
InChIKeyHCFFMAVQEHYRBM-UHFFFAOYSA-N
XLogP3.21
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.21
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone (CID 45277581) is 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
The InChIKey is HCFFMAVQEHYRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-12(22)17-16(18(23)13-5-3-2-4-6-13)11-20(19-17)14-7-9-15(10-8-14)21(24)25/h2-11H,1H3.
What are the key properties of 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone?
1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone has a molecular weight of 335.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzoyl-1-(4-nitrophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 45277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).