1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

C23H18ClF3N10O2 — CID 58559408

About 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58559408) has the molecular formula C23H18ClF3N10O2 and a molecular weight of 558.91 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58559408
• Molecular Formula: C23H18ClF3N10O2
• Molecular Weight: 558.91 g/mol
• Exact Mass: 558.13
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NCC)c1
• InChI: InChI=1S/C23H18ClF3N10O2/c1-4-29-20(38)15-9-13(28-3)8-12(2)18(15)31-21(39)17-10-14(11-36-22(23(25,26)27)32-34-35-36)33-37(17)19-16(24)6-5-7-30-19/h5-10H,4,11H2,1-2H3,(H,29,38)(H,31,39)
• InChIKey: HBAQLVRZHMLPIB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.91
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58559408) is 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is [C-]#[N+]c1cc(C)c(NC(=O)c2cc(Cn3nnnc3C(F)(F)F)nn2-c2ncccc2Cl)c(C(=O)NCC)c1.

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

The InChIKey is HBAQLVRZHMLPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N10O2/c1-4-29-20(38)15-9-13(28-3)8-12(2)18(15)31-21(39)17-10-14(11-36-22(23(25,26)27)32-34-35-36)33-37(17)19-16(24)6-5-7-30-19/h5-10H,4,11H2,1-2H3,(H,29,38)(H,31,39).

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

1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 558.91 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[2-(ethylcarbamoyl)-4-isocyano-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58559408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).