methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

C21H13ClF3N5O4 — CID 177228243

About methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate

methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (PubChem CID 177228243) has the molecular formula C21H13ClF3N5O4 and a molecular weight of 491.81 g/mol. Its IUPAC name is methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
• PubChem CID: 177228243
• Molecular Formula: C21H13ClF3N5O4
• Molecular Weight: 491.81 g/mol
• Exact Mass: 491.06
• IUPAC Name: methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)cc(Cl)n1
• InChI: InChI=1S/C21H13ClF3N5O4/c1-34-20(33)14-7-10(8-16(22)29-14)28-19(32)13-9-27-30(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-26-18(12)31/h2-9H,1H3,(H,26,31)(H,28,29,32)
• InChIKey: ZPRFWQHAIOCLFS-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.81
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?

The IUPAC name of methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate (CID 177228243) is methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)c2cnn(-c3cccc4c(=O)[nH]ccc34)c2C(F)(F)F)cc(Cl)n1.

What is the InChIKey of methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?

The InChIKey is ZPRFWQHAIOCLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O4/c1-34-20(33)14-7-10(8-16(22)29-14)28-19(32)13-9-27-30(17(13)21(23,24)25)15-4-2-3-12-11(15)5-6-26-18(12)31/h2-9H,1H3,(H,26,31)(H,28,29,32).

What are the key properties of methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate?

methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate has a molecular weight of 491.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-4-[[1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxylate is sourced from PubChem (CID 177228243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).