4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid

C21H17ClF3N3O3 — CID 73386905

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 73386905) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 73386905
• Molecular Formula: C21H17ClF3N3O3
• Molecular Weight: 451.83 g/mol
• Exact Mass: 451.09
• IUPAC Name: 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: O=C(O)C1CCC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
• InChI: InChI=1S/C21H17ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)16(14)19(29)28-15-5-2-10-26-18(15)17(27-28)11-6-8-12(9-7-11)20(30)31/h1-5,10-12H,6-9H2,(H,30,31)
• InChIKey: GNTUJCVVEKHONG-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.83
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid (CID 73386905) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1.

What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is GNTUJCVVEKHONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)16(14)19(29)28-15-5-2-10-26-18(15)17(27-28)11-6-8-12(9-7-11)20(30)31/h1-5,10-12H,6-9H2,(H,30,31).

What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid?

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 451.83 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73386905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).