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

C15H13N3O2 — CID 622443

IUPAC5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIInChI=1S/C15H13N3O2/c19-18(20)14-8-6-12(7-9-14)15-10-11-17(16-15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyMHGHKCBKUYUBGT-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.21
Rot. Bonds3

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

5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 622443) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID622443
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(C2=NN(c3ccccc3)CC2)cc1
InChIInChI=1S/C15H13N3O2/c19-18(20)14-8-6-12(7-9-14)15-10-11-17(16-15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyMHGHKCBKUYUBGT-UHFFFAOYSA-N
XLogP3.21
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.21
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 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole (CID 622443) is 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(C2=NN(c3ccccc3)CC2)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is MHGHKCBKUYUBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c19-18(20)14-8-6-12(7-9-14)15-10-11-17(16-15)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole?
5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 267.29 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 622443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).