N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H10Cl2F4N6O — CID 91372565

About N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91372565) has the molecular formula C21H10Cl2F4N6O and a molecular weight of 509.25 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 91372565
• Molecular Formula: C21H10Cl2F4N6O
• Molecular Weight: 509.25 g/mol
• Exact Mass: 508.02
• IUPAC Name: N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: N#Cc1cnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F
• InChI: InChI=1S/C21H10Cl2F4N6O/c22-12-1-3-13(4-2-12)32-18(21(25,26)27)15(10-30-32)20(34)31-19-11(8-28)9-29-33(19)14-5-6-17(24)16(23)7-14/h1-7,9-10H,(H,31,34)
• InChIKey: HLMXEOQVEOXGCS-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.25
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91372565) is N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is N#Cc1cnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F.

What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is HLMXEOQVEOXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2F4N6O/c22-12-1-3-13(4-2-12)32-18(21(25,26)27)15(10-30-32)20(34)31-19-11(8-28)9-29-33(19)14-5-6-17(24)16(23)7-14/h1-7,9-10H,(H,31,34).

What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?

N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 509.25 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-fluorophenyl)-4-cyanopyrazol-5-yl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91372565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).