4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C23H22ClF4N3O3 — CID 118570123

About 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 118570123) has the molecular formula C23H22ClF4N3O3 and a molecular weight of 499.89 g/mol. Its IUPAC name is 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• PubChem CID: 118570123
• Molecular Formula: C23H22ClF4N3O3
• Molecular Weight: 499.89 g/mol
• Exact Mass: 499.13
• IUPAC Name: 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid
• SMILES: O=C(O)C12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)(CC1)C2
• InChI: InChI=1S/C23H22ClF4N3O3/c24-14-2-1-13(16(25)9-14)10-31-17-11-30(8-3-15(17)18(29-31)23(26,27)28)19(32)21-4-6-22(12-21,7-5-21)20(33)34/h1-2,9H,3-8,10-12H2,(H,33,34)
• InChIKey: KLCJWJVCEYGMOM-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.89
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The IUPAC name of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 118570123) is 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

What is the SMILES notation for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The canonical SMILES for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid is O=C(O)C12CCC(C(=O)N3CCc4c(C(F)(F)F)nn(Cc5ccc(Cl)cc5F)c4C3)(CC1)C2.

What is the InChIKey of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

The InChIKey is KLCJWJVCEYGMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF4N3O3/c24-14-2-1-13(16(25)9-14)10-31-17-11-30(8-3-15(17)18(29-31)23(26,27)28)19(32)21-4-6-22(12-21,7-5-21)20(33)34/h1-2,9H,3-8,10-12H2,(H,33,34).

What are the key properties of 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid?

4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 499.89 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4-chloro-2-fluorophenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carbonyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 118570123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).