4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide

C32H22N6OS — CID 46895660

About 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide

4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide (PubChem CID 46895660) has the molecular formula C32H22N6OS and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide
• PubChem CID: 46895660
• Molecular Formula: C32H22N6OS
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.16
• IUPAC Name: 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide
• SMILES: N#Cc1c(C(=O)N/N=c2/scc(-c3ccccc3)n2-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C32H22N6OS/c33-21-27-29(36-38(26-19-11-4-12-20-26)30(27)24-15-7-2-8-16-24)31(39)34-35-32-37(25-17-9-3-10-18-25)28(22-40-32)23-13-5-1-6-14-23/h1-20,22H,(H,34,39)/b35-32+
• InChIKey: DVOMTGYZUCNKHA-LVYIWIAJSA-N
• XLogP: 6.18
• TPSA: 88.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide?

The IUPAC name of 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide (CID 46895660) is 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide.

What is the SMILES notation for 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide?

The canonical SMILES for 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide is N#Cc1c(C(=O)N/N=c2/scc(-c3ccccc3)n2-c2ccccc2)nn(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide?

The InChIKey is DVOMTGYZUCNKHA-LVYIWIAJSA-N. The full InChI is InChI=1S/C32H22N6OS/c33-21-27-29(36-38(26-19-11-4-12-20-26)30(27)24-15-7-2-8-16-24)31(39)34-35-32-37(25-17-9-3-10-18-25)28(22-40-32)23-13-5-1-6-14-23/h1-20,22H,(H,34,39)/b35-32+.

What are the key properties of 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide?

4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[(E)-(3,4-diphenyl-1,3-thiazol-2-ylidene)amino]-1,5-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 46895660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).