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

C22H15Cl2F3N6O2 — CID 58639721

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

5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 58639721) has the molecular formula C22H15Cl2F3N6O2 and a molecular weight of 523.30 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 58639721
• Molecular Formula: C22H15Cl2F3N6O2
• Molecular Weight: 523.30 g/mol
• Exact Mass: 522.06
• IUPAC Name: 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: N#CCN(C(=O)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C22H15Cl2F3N6O2/c23-15-3-1-14(2-4-15)20-19(32-12-16(24)11-29-32)13-33(30-20)21(34)31(10-9-28)17-5-7-18(8-6-17)35-22(25,26)27/h1-8,11-12,19H,10,13H2
• InChIKey: XCEBSKLBUZZPAD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 86.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.30
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 58639721) is 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

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

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

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

The InChIKey is XCEBSKLBUZZPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N6O2/c23-15-3-1-14(2-4-15)20-19(32-12-16(24)11-29-32)13-33(30-20)21(34)31(10-9-28)17-5-7-18(8-6-17)35-22(25,26)27/h1-8,11-12,19H,10,13H2.

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

5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 523.30 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 58639721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).