3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole

C27H21N3O2 — CID 23583182

IUPAC3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C27H21N3O2/c31-30(32)25-13-7-10-23(18-25)27-19-26(28-29(27)24-11-5-2-6-12-24)22-16-14-21(15-17-22)20-8-3-1-4-9-20/h1-18,27H,19H2
InChIKeyIJDWBNOYPJDPIC-UHFFFAOYSA-N
MW419.48 g/mol
LogP6.62
Rot. Bonds5

About 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole

3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole (PubChem CID 23583182) has the molecular formula C27H21N3O2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
PubChem CID23583182
Molecular FormulaC27H21N3O2
Molecular Weight419.48 g/mol
Exact Mass419.16
IUPAC Name3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1cccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)c1
InChIInChI=1S/C27H21N3O2/c31-30(32)25-13-7-10-23(18-25)27-19-26(28-29(27)24-11-5-2-6-12-24)22-16-14-21(15-17-22)20-8-3-1-4-9-20/h1-18,27H,19H2
InChIKeyIJDWBNOYPJDPIC-UHFFFAOYSA-N
XLogP6.62
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.62
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-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole (CID 23583182) is 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole is O=[N+]([O-])c1cccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)c1.
What is the InChIKey of 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The InChIKey is IJDWBNOYPJDPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O2/c31-30(32)25-13-7-10-23(18-25)27-19-26(28-29(27)24-11-5-2-6-12-24)22-16-14-21(15-17-22)20-8-3-1-4-9-20/h1-18,27H,19H2.
What are the key properties of 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole has a molecular weight of 419.48 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 23583182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).