4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C23H15ClFN3O3 — CID 73296833

About 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73296833) has the molecular formula C23H15ClFN3O3 and a molecular weight of 435.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
• PubChem CID: 73296833
• Molecular Formula: C23H15ClFN3O3
• Molecular Weight: 435.84 g/mol
• Exact Mass: 435.08
• IUPAC Name: 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
• SMILES: C/C=C/c1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
• InChI: InChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+
• InChIKey: SDAFCQOHKWKKHV-GORDUTHDSA-N
• XLogP: 5.31
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.84
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?

The IUPAC name of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73296833) is 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

What is the SMILES notation for 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?

The canonical SMILES for 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is C/C=C/c1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.

What is the InChIKey of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?

The InChIKey is SDAFCQOHKWKKHV-GORDUTHDSA-N. The full InChI is InChI=1S/C23H15ClFN3O3/c1-2-5-13-6-3-7-16(24)19(13)22(29)28-18-8-4-11-26-21(18)20(27-28)15-10-9-14(23(30)31)12-17(15)25/h2-12H,1H3,(H,30,31)/b5-2+.

What are the key properties of 4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?

4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 435.84 g/mol, XLogP of 5.31, 4 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-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73296833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).