5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C24H17ClF3IN10O2 — CID 142275289

About 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 142275289) has the molecular formula C24H17ClF3IN10O2 and a molecular weight of 696.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 142275289
• Molecular Formula: C24H17ClF3IN10O2
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.02
• IUPAC Name: 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: N#CCN(C(=O)N1CC(n2cc(-c3nnn(CI)n3)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C24H17ClF3IN10O2/c25-17-3-1-15(2-4-17)21-20(37-12-16(11-31-37)22-32-35-39(14-29)34-22)13-38(33-21)23(40)36(10-9-30)18-5-7-19(8-6-18)41-24(26,27)28/h1-8,11-12,20H,10,13-14H2
• InChIKey: CDNYBYIWNYJCST-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 130.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 142275289) is 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is N#CCN(C(=O)N1CC(n2cc(-c3nnn(CI)n3)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is CDNYBYIWNYJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3IN10O2/c25-17-3-1-15(2-4-17)21-20(37-12-16(11-31-37)22-32-35-39(14-29)34-22)13-38(33-21)23(40)36(10-9-30)18-5-7-19(8-6-18)41-24(26,27)28/h1-8,11-12,20H,10,13-14H2.

What are the key properties of 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?

5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 696.82 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-[2-(iodomethyl)tetrazol-5-yl]pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 142275289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).