6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid

C25H23ClF3N3O2 — CID 122454876

About 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid (PubChem CID 122454876) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 122454876
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2C2(CCCCC3)CC2)nc1
• InChI: InChI=1S/C25H23ClF3N3O2/c26-19-7-4-6-18(25(27,28)29)17(19)13-20-16-5-2-1-3-10-24(11-12-24)22(16)32(31-20)21-9-8-15(14-30-21)23(33)34/h4,6-9,14H,1-3,5,10-13H2,(H,33,34)
• InChIKey: HOLUYMDLJJOLCP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid (CID 122454876) is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2C2(CCCCC3)CC2)nc1.

What is the InChIKey of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid?

The InChIKey is HOLUYMDLJJOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-19-7-4-6-18(25(27,28)29)17(19)13-20-16-5-2-1-3-10-24(11-12-24)22(16)32(31-20)21-9-8-15(14-30-21)23(33)34/h4,6-9,14H,1-3,5,10-13H2,(H,33,34).

What are the key properties of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid?

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid has a molecular weight of 489.93 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122454876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).