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

C23H17ClF3N9O2 — CID 58559410

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

1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58559410) has the molecular formula C23H17ClF3N9O2 and a molecular weight of 543.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58559410
• Molecular Formula: C23H17ClF3N9O2
• Molecular Weight: 543.90 g/mol
• Exact Mass: 543.11
• IUPAC Name: 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)c(C(=O)NC)c1
• InChI: InChI=1S/C23H17ClF3N9O2/c1-12-8-13(28-2)9-15(20(37)29-3)19(12)30-21(38)18-10-14(11-35-33-22(31-34-35)23(25,26)27)32-36(18)17-7-5-4-6-16(17)24/h4-10H,11H2,1,3H3,(H,29,37)(H,30,38)
• InChIKey: WTFBZHVGUHXURS-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 123.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58559410) is 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnc(C(F)(F)F)n3)nn2-c2ccccc2Cl)c(C(=O)NC)c1.

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

The InChIKey is WTFBZHVGUHXURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N9O2/c1-12-8-13(28-2)9-15(20(37)29-3)19(12)30-21(38)18-10-14(11-35-33-22(31-34-35)23(25,26)27)32-36(18)17-7-5-4-6-16(17)24/h4-10H,11H2,1,3H3,(H,29,37)(H,30,38).

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

1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 543.90 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58559410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).