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

C29H19Cl3F3N9O2 — CID 88565753

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

1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88565753) has the molecular formula C29H19Cl3F3N9O2 and a molecular weight of 688.89 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88565753
• Molecular Formula: C29H19Cl3F3N9O2
• Molecular Weight: 688.89 g/mol
• Exact Mass: 687.07
• IUPAC Name: 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C29H19Cl3F3N9O2/c1-15-8-17(12-36)9-19(26(45)37-13-16-6-7-20(30)22(32)10-16)25(15)38-27(46)24-11-18(14-43-41-28(39-42-43)29(33,34)35)40-44(24)23-5-3-2-4-21(23)31/h2-11H,13-14H2,1H3,(H,37,45)(H,38,46)
• InChIKey: HICUSASYOJDYMM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	6.25
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-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 88565753) is 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

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

The InChIKey is HICUSASYOJDYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19Cl3F3N9O2/c1-15-8-17(12-36)9-19(26(45)37-13-16-6-7-20(30)22(32)10-16)25(15)38-27(46)24-11-18(14-43-41-28(39-42-43)29(33,34)35)40-44(24)23-5-3-2-4-21(23)31/h2-11H,13-14H2,1H3,(H,37,45)(H,38,46).

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

1-(2-chlorophenyl)-N-[4-cyano-2-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 688.89 g/mol, XLogP of 6.25, 8 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-[(3,4-dichlorophenyl)methylcarbamoyl]-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88565753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).