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

C30H20ClF6N9O3 — CID 88565772

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

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565772) has the molecular formula C30H20ClF6N9O3 and a molecular weight of 703.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88565772
• Molecular Formula: C30H20ClF6N9O3
• Molecular Weight: 703.99 g/mol
• Exact Mass: 703.13
• IUPAC Name: 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C30H20ClF6N9O3/c1-16-10-17(13-38)11-20(26(47)39-14-18-6-2-5-9-24(18)49-30(35,36)37)25(16)40-27(48)23-12-19(15-45-43-28(41-44-45)29(32,33)34)42-46(23)22-8-4-3-7-21(22)31/h2-12H,14-15H2,1H3,(H,39,47)(H,40,48)
• InChIKey: BAYFTVHWSHZKBR-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 152.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565772) is 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCc2ccccc2OC(F)(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

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

The InChIKey is BAYFTVHWSHZKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF6N9O3/c1-16-10-17(13-38)11-20(26(47)39-14-18-6-2-5-9-24(18)49-30(35,36)37)25(16)40-27(48)23-12-19(15-45-43-28(41-44-45)29(32,33)34)42-46(23)22-8-4-3-7-21(22)31/h2-12H,14-15H2,1H3,(H,39,47)(H,40,48).

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

1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 703.99 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).