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

C22H16ClF3N10O2 — CID 58559399

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

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58559399) has the molecular formula C22H16ClF3N10O2 and a molecular weight of 544.89 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58559399
• Molecular Formula: C22H16ClF3N10O2
• Molecular Weight: 544.89 g/mol
• Exact Mass: 544.11
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-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-c2ncccc2Cl)c(C(=O)NC)c1
• InChI: InChI=1S/C22H16ClF3N10O2/c1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18/h4-9H,10H2,1,3H3,(H,28,37)(H,30,38)
• InChIKey: ZXGHKCLTCMWQPQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 136.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.89
LogP ≤ 5	3.45
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-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58559399) is 1-(3-chloro-2-pyridinyl)-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-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-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-c2ncccc2Cl)c(C(=O)NC)c1.

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

The InChIKey is ZXGHKCLTCMWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N10O2/c1-11-7-12(27-2)8-14(19(37)28-3)17(11)30-20(38)16-9-13(10-35-33-21(31-34-35)22(24,25)26)32-36(16)18-15(23)5-4-6-29-18/h4-9H,10H2,1,3H3,(H,28,37)(H,30,38).

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

1-(3-chloro-2-pyridinyl)-N-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 544.89 g/mol, XLogP of 3.45, 6 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-[4-isocyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58559399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).