N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C23H18Cl2F3N7O2 — CID 58507391

About N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507391) has the molecular formula C23H18Cl2F3N7O2 and a molecular weight of 552.34 g/mol. Its IUPAC name is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507391
• Molecular Formula: C23H18Cl2F3N7O2
• Molecular Weight: 552.34 g/mol
• Exact Mass: 551.09
• IUPAC Name: N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C23H18Cl2F3N7O2/c1-12-7-13(24)8-15(21(36)29-2)20(12)30-22(37)18-9-14(10-34-11-19(31-33-34)23(26,27)28)32-35(18)17-6-4-3-5-16(17)25/h3-9,11H,10H2,1-2H3,(H,29,36)(H,30,37)
• InChIKey: HEMOCBQYMGNOAA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 106.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.34
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507391) is N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ccccc1Cl.

What is the InChIKey of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is HEMOCBQYMGNOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F3N7O2/c1-12-7-13(24)8-15(21(36)29-2)20(12)30-22(37)18-9-14(10-34-11-19(31-33-34)23(26,27)28)32-35(18)17-6-4-3-5-16(17)25/h3-9,11H,10H2,1-2H3,(H,29,36)(H,30,37).

What are the key properties of N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 552.34 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(2-chlorophenyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).