4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

C22H13ClFN3O3 — CID 73295598

IUPAC4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC=Cc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C22H13ClFN3O3/c1-2-12-5-3-6-15(23)18(12)21(28)27-17-7-4-10-25-20(17)19(26-27)14-9-8-13(22(29)30)11-16(14)24/h2-11H,1H2,(H,29,30)
InChIKeyHYDRWUOWOHAYOO-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.92
Rot. Bonds4

About 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 73295598) has the molecular formula C22H13ClFN3O3 and a molecular weight of 421.82 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID73295598
Molecular FormulaC22H13ClFN3O3
Molecular Weight421.82 g/mol
Exact Mass421.06
IUPAC Name4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC=Cc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21
InChIInChI=1S/C22H13ClFN3O3/c1-2-12-5-3-6-15(23)18(12)21(28)27-17-7-4-10-25-20(17)19(26-27)14-9-8-13(22(29)30)11-16(14)24/h2-11H,1H2,(H,29,30)
InChIKeyHYDRWUOWOHAYOO-UHFFFAOYSA-N
XLogP4.92
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.82
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 73295598) is 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is C=Cc1cccc(Cl)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ncccc21.
What is the InChIKey of 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is HYDRWUOWOHAYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3/c1-2-12-5-3-6-15(23)18(12)21(28)27-17-7-4-10-25-20(17)19(26-27)14-9-8-13(22(29)30)11-16(14)24/h2-11H,1H2,(H,29,30).
What are the key properties of 4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 421.82 g/mol, XLogP of 4.92, 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-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).