N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine

C35H24N6O2S — CID 138756659

About N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine

N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756659) has the molecular formula C35H24N6O2S and a molecular weight of 592.68 g/mol. Its IUPAC name is N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

• Compound Name: N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
• PubChem CID: 138756659
• Molecular Formula: C35H24N6O2S
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.17
• IUPAC Name: N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C35H24N6O2S/c42-41(43)30-23-21-25(22-24-30)31-32(26-13-5-1-6-14-26)37-39(28-17-9-3-10-18-28)33(31)36-35-40(29-19-11-4-12-20-29)38-34(44-35)27-15-7-2-8-16-27/h1-24H
• InChIKey: ZVAMDTLLPFUCDE-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?

The IUPAC name of N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (CID 138756659) is N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.

What is the SMILES notation for N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?

The canonical SMILES for N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nn(-c3ccccc3)c2N=c2sc(-c3ccccc3)nn2-c2ccccc2)cc1.

What is the InChIKey of N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?

The InChIKey is ZVAMDTLLPFUCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N6O2S/c42-41(43)30-23-21-25(22-24-30)31-32(26-13-5-1-6-14-26)37-39(28-17-9-3-10-18-28)33(31)36-35-40(29-19-11-4-12-20-29)38-34(44-35)27-15-7-2-8-16-27/h1-24H.

What are the key properties of N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?

N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 592.68 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-nitrophenyl)-1,3-diphenylpyrazol-5-yl]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).