3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

C21H17N3O3 — CID 15945043

IUPAC3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8+
InChIKeyCZVIDOWCYBCYFZ-DHZHZOJOSA-N
MW359.39 g/mol
LogP5.21
Rot. Bonds5

About 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole

3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 15945043) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID15945043
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8+
InChIKeyCZVIDOWCYBCYFZ-DHZHZOJOSA-N
XLogP5.21
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole (CID 15945043) is 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is O=[N+]([O-])c1ccc(/C=C/C2=NN(c3ccccc3)C(c3ccco3)C2)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is CZVIDOWCYBCYFZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-24(26)19-12-9-16(10-13-19)8-11-17-15-20(21-7-4-14-27-21)23(22-17)18-5-2-1-3-6-18/h1-14,20H,15H2/b11-8+.
What are the key properties of 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole?
3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 359.39 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 15945043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).