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

C22H17N3O3 — CID 71197998

IUPAC[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O3/c26-22(18-9-5-2-6-10-18)24-21(17-11-13-19(14-12-17)25(27)28)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2
InChIKeyMHKXNCMCLMBLIP-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.59
Rot. Bonds4

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

[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 71197998) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID71197998
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H17N3O3/c26-22(18-9-5-2-6-10-18)24-21(17-11-13-19(14-12-17)25(27)28)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2
InChIKeyMHKXNCMCLMBLIP-UHFFFAOYSA-N
XLogP4.59
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.59
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 [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 71197998) is [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is MHKXNCMCLMBLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-22(18-9-5-2-6-10-18)24-21(17-11-13-19(14-12-17)25(27)28)15-20(23-24)16-7-3-1-4-8-16/h1-14,21H,15H2.
What are the key properties of [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 371.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 71197998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).