5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole

C29H20ClN3O2 — CID 67499289

IUPAC5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(N2NC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)=CC2c2ccccc2)cc1
InChIInChI=1S/C29H20ClN3O2/c30-25-14-10-22(11-15-25)7-6-21-8-12-23(13-9-21)28-20-29(24-4-2-1-3-5-24)32(31-28)26-16-18-27(19-17-26)33(34)35/h1-5,8-20,29,31H
InChIKeyVGCKEARDDFMQLM-UHFFFAOYSA-N
MW477.95 g/mol
LogP6.76
Rot. Bonds4

About 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole

5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole (PubChem CID 67499289) has the molecular formula C29H20ClN3O2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole.

Molecular Properties

Compound Name5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole
PubChem CID67499289
Molecular FormulaC29H20ClN3O2
Molecular Weight477.95 g/mol
Exact Mass477.12
IUPAC Name5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole
SMILESO=[N+]([O-])c1ccc(N2NC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)=CC2c2ccccc2)cc1
InChIInChI=1S/C29H20ClN3O2/c30-25-14-10-22(11-15-25)7-6-21-8-12-23(13-9-21)28-20-29(24-4-2-1-3-5-24)32(31-28)26-16-18-27(19-17-26)33(34)35/h1-5,8-20,29,31H
InChIKeyVGCKEARDDFMQLM-UHFFFAOYSA-N
XLogP6.76
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 56.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole?
The IUPAC name of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole (CID 67499289) is 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole.
What is the SMILES notation for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole?
The canonical SMILES for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole is O=[N+]([O-])c1ccc(N2NC(c3ccc(C#Cc4ccc(Cl)cc4)cc3)=CC2c2ccccc2)cc1.
What is the InChIKey of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole?
The InChIKey is VGCKEARDDFMQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN3O2/c30-25-14-10-22(11-15-25)7-6-21-8-12-23(13-9-21)28-20-29(24-4-2-1-3-5-24)32(31-28)26-16-18-27(19-17-26)33(34)35/h1-5,8-20,29,31H.
What are the key properties of 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole?
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole has a molecular weight of 477.95 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-1,3-dihydropyrazole is sourced from PubChem (CID 67499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).