1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

C24H16ClF6N9O2 — CID 59530400

About 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530400) has the molecular formula C24H16ClF6N9O2 and a molecular weight of 611.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530400
• Molecular Formula: C24H16ClF6N9O2
• Molecular Weight: 611.89 g/mol
• Exact Mass: 611.10
• IUPAC Name: 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCC(F)(F)F)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ccccc1Cl
• InChI: InChI=1S/C24H16ClF6N9O2/c1-12-6-13(9-32)7-15(20(41)33-11-23(26,27)28)19(12)34-21(42)18-8-14(10-39-22(24(29,30)31)35-37-38-39)36-40(18)17-5-3-2-4-16(17)25/h2-8H,10-11H2,1H3,(H,33,41)(H,34,42)
• InChIKey: MLEZEYFDAZGSRR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.89
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 59530400) is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCC(F)(F)F)c1NC(=O)c1cc(Cn2nnnc2C(F)(F)F)nn1-c1ccccc1Cl.

What is the InChIKey of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is MLEZEYFDAZGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF6N9O2/c1-12-6-13(9-32)7-15(20(41)33-11-23(26,27)28)19(12)34-21(42)18-8-14(10-39-22(24(29,30)31)35-37-38-39)36-40(18)17-5-3-2-4-16(17)25/h2-8H,10-11H2,1H3,(H,33,41)(H,34,42).

What are the key properties of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 611.89 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59530400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).