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

C26H23ClF3N9O2 — CID 58559404

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

N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58559404) has the molecular formula C26H23ClF3N9O2 and a molecular weight of 585.98 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58559404
• Molecular Formula: C26H23ClF3N9O2
• Molecular Weight: 585.98 g/mol
• Exact Mass: 585.16
• IUPAC Name: N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ccccc2Cl)c(C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C26H23ClF3N9O2/c1-14-10-15(31-5)11-17(22(40)33-25(2,3)4)21(14)32-23(41)20-12-16(13-38-24(26(28,29)30)34-36-37-38)35-39(20)19-9-7-6-8-18(19)27/h6-12H,13H2,1-4H3,(H,32,41)(H,33,40)
• InChIKey: VOIJTFJHNDTAGO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 123.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.98
LogP ≤ 5	5.22
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 N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58559404) is N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ccccc2Cl)c(C(=O)NC(C)(C)C)c1.

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

The InChIKey is VOIJTFJHNDTAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N9O2/c1-14-10-15(31-5)11-17(22(40)33-25(2,3)4)21(14)32-23(41)20-12-16(13-38-24(26(28,29)30)34-36-37-38)35-39(20)19-9-7-6-8-18(19)27/h6-12H,13H2,1-4H3,(H,32,41)(H,33,40).

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

N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 585.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylcarbamoyl)-4-isocyano-6-methylphenyl]-1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58559404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).