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

C22H19ClF3N3O2 — CID 122454735

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

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 122454735) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 122454735
• Molecular Formula: C22H19ClF3N3O2
• Molecular Weight: 449.86 g/mol
• Exact Mass: 449.11
• IUPAC Name: 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCCC3)nc1
• InChI: InChI=1S/C22H19ClF3N3O2/c23-17-7-4-6-16(22(24,25)26)15(17)11-18-14-5-2-1-3-8-19(14)29(28-18)20-10-9-13(12-27-20)21(30)31/h4,6-7,9-10,12H,1-3,5,8,11H2,(H,30,31)
• InChIKey: XTWQHOQUAWNHML-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.86
LogP ≤ 5	5.50
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]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 122454735) is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCCC3)nc1.

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

The InChIKey is XTWQHOQUAWNHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c23-17-7-4-6-16(22(24,25)26)15(17)11-18-14-5-2-1-3-8-19(14)29(28-18)20-10-9-13(12-27-20)21(30)31/h4,6-7,9-10,12H,1-3,5,8,11H2,(H,30,31).

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

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 449.86 g/mol, XLogP of 5.50, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122454735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).