1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C17H15N3O3 — CID 4020719

IUPAC1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(10-8-13)20(22)23/h2-10,17H,11H2,1H3
InChIKeyLQSFJJZRJMZZFH-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.29
Rot. Bonds3

About 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4020719) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4020719
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(10-8-13)20(22)23/h2-10,17H,11H2,1H3
InChIKeyLQSFJJZRJMZZFH-UHFFFAOYSA-N
XLogP3.29
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 4020719) is 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1.
What is the InChIKey of 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LQSFJJZRJMZZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(21)19-17(14-5-3-2-4-6-14)11-16(18-19)13-7-9-15(10-8-13)20(22)23/h2-10,17H,11H2,1H3.
What are the key properties of 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 309.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4020719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).