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

C22H13ClFN3O3 — CID 172800029

IUPAC2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC=Cc1cccc(Cl)c1C(=O)n1nc(-c2c(F)cccc2C(=O)O)c2ncccc21
InChIInChI=1S/C22H13ClFN3O3/c1-2-12-6-3-8-14(23)17(12)21(28)27-16-10-5-11-25-19(16)20(26-27)18-13(22(29)30)7-4-9-15(18)24/h2-11H,1H2,(H,29,30)
InChIKeyQSULMPTZHVPLTB-UHFFFAOYSA-N
MW421.82 g/mol
LogP4.92
Rot. Bonds4

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

2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 172800029) has the molecular formula C22H13ClFN3O3 and a molecular weight of 421.82 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID172800029
Molecular FormulaC22H13ClFN3O3
Molecular Weight421.82 g/mol
Exact Mass421.06
IUPAC Name2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESC=Cc1cccc(Cl)c1C(=O)n1nc(-c2c(F)cccc2C(=O)O)c2ncccc21
InChIInChI=1S/C22H13ClFN3O3/c1-2-12-6-3-8-14(23)17(12)21(28)27-16-10-5-11-25-19(16)20(26-27)18-13(22(29)30)7-4-9-15(18)24/h2-11H,1H2,(H,29,30)
InChIKeyQSULMPTZHVPLTB-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 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 172800029) is 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is C=Cc1cccc(Cl)c1C(=O)n1nc(-c2c(F)cccc2C(=O)O)c2ncccc21.
What is the InChIKey of 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is QSULMPTZHVPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3/c1-2-12-6-3-8-14(23)17(12)21(28)27-16-10-5-11-25-19(16)20(26-27)18-13(22(29)30)7-4-9-15(18)24/h2-11H,1H2,(H,29,30).
What are the key properties of 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid?
2-[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 2-[1-(2-chloro-6-ethenylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 172800029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).