5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine

C35H22Cl2N6O2S — CID 138756663

About 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine

5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (PubChem CID 138756663) has the molecular formula C35H22Cl2N6O2S and a molecular weight of 661.57 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
• PubChem CID: 138756663
• Molecular Formula: C35H22Cl2N6O2S
• Molecular Weight: 661.57 g/mol
• Exact Mass: 660.09
• IUPAC Name: 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine
• SMILES: O=[N+]([O-])c1ccc(-c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N=c2sc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1
• InChI: InChI=1S/C35H22Cl2N6O2S/c36-26-17-11-24(12-18-26)32-31(23-15-21-30(22-16-23)43(44)45)33(41(39-32)28-7-3-1-4-8-28)38-35-42(29-9-5-2-6-10-29)40-34(46-35)25-13-19-27(37)20-14-25/h1-22H
• InChIKey: HIMOZPVHPJBUPC-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.57
LogP ≤ 5	9.57
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 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine?

The IUPAC name of 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine (CID 138756663) is 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is O=[N+]([O-])c1ccc(-c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N=c2sc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1.

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

The InChIKey is HIMOZPVHPJBUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22Cl2N6O2S/c36-26-17-11-24(12-18-26)32-31(23-15-21-30(22-16-23)43(44)45)33(41(39-32)28-7-3-1-4-8-28)38-35-42(29-9-5-2-6-10-29)40-34(46-35)25-13-19-27(37)20-14-25/h1-22H.

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

5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 661.57 g/mol, XLogP of 9.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-[3-(4-chlorophenyl)-4-(4-nitrophenyl)-1-phenylpyrazol-5-yl]-3-phenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 138756663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).