6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid

C21H18ClF3N4O3 — CID 122454933

About 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid

6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 122454933) has the molecular formula C21H18ClF3N4O3 and a molecular weight of 466.85 g/mol. Its IUPAC name is 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 122454933
• Molecular Formula: C21H18ClF3N4O3
• Molecular Weight: 466.85 g/mol
• Exact Mass: 466.10
• IUPAC Name: 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(-n2nc(Cc3c(C(F)(F)F)ccnc3Cl)c3c2OCCCCC3)nc1
• InChI: InChI=1S/C21H18ClF3N4O3/c22-18-14(15(7-8-26-18)21(23,24)25)10-16-13-4-2-1-3-9-32-19(13)29(28-16)17-6-5-12(11-27-17)20(30)31/h5-8,11H,1-4,9-10H2,(H,30,31)
• InChIKey: ROIOSYTVVGWRSE-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.85
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 122454933) is 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2nc(Cc3c(C(F)(F)F)ccnc3Cl)c3c2OCCCCC3)nc1.

What is the InChIKey of 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid?

The InChIKey is ROIOSYTVVGWRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O3/c22-18-14(15(7-8-26-18)21(23,24)25)10-16-13-4-2-1-3-9-32-19(13)29(28-16)17-6-5-12(11-27-17)20(30)31/h5-8,11H,1-4,9-10H2,(H,30,31).

What are the key properties of 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid?

6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 466.85 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methyl]-5,6,7,8-tetrahydro-4H-oxocino[2,3-c]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122454933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).