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

C17H15N3O3 — CID 2829371

IUPAC1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-9-5-6-10-16(14)20(22)23)11-15(18-19)13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyLASNDSHWBVPSLM-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.29
Rot. Bonds3

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

1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2829371) has the molecular formula C17H15N3O3 and a molecular weight of 309.32 g/mol. Its IUPAC name is 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2829371
Molecular FormulaC17H15N3O3
Molecular Weight309.32 g/mol
Exact Mass309.11
IUPAC Name1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-9-5-6-10-16(14)20(22)23)11-15(18-19)13-7-3-2-4-8-13/h2-10,17H,11H2,1H3
InChIKeyLASNDSHWBVPSLM-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 ≤ 500309.32
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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Related Compounds

5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 5115028
N-formyl-5-(-3'-nitrophenyl)-3-phenylpyrazoline (1i)
CID 84973178
[5-(2-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 3296595
N-formyl-5-(-4'-nitrophenyl)-3-phenylpyrazoline (1j)
CID 84973179
4,5-Dihydro-(1H)-pyrazole derivative, 3k
CID 11322231
1-[3-(4-Chloro-phenyl)-5-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3089508
1-[5-(4-Bromophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878870
1-[3-(4-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2885424
1-[5-(2-Chloro-phenyl)-3-(4-nitro-phenyl)-4,5-dihydro-pyrazol-1-yl]-ethanone
CID 3129488
1-[3-(2-Nitrophenyl)-5-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168271322
1-[5-(2-Nitrophenyl)-3-(4-phenylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 168285691
1-[3-(3-Nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 2829405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 2829371) is 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LASNDSHWBVPSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(21)19-17(14-9-5-6-10-16(14)20(22)23)11-15(18-19)13-7-3-2-4-8-13/h2-10,17H,11H2,1H3.
What are the key properties of 1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 309.32 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-[3-(2-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2829371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).