4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid

C21H16Cl2FN3O3 — CID 122458043

IUPAC4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN1CCCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3Cl)c21
InChIInChI=1S/C21H16Cl2FN3O3/c1-26-9-3-4-13-18(12-8-7-11(21(29)30)10-16(12)24)25-27(19(13)26)20(28)17-14(22)5-2-6-15(17)23/h2,5-8,10H,3-4,9H2,1H3,(H,29,30)
InChIKeyNLVIVBRHPDXVCE-UHFFFAOYSA-N
MW448.28 g/mol
LogP4.77
Rot. Bonds3

About 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458043) has the molecular formula C21H16Cl2FN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458043
Molecular FormulaC21H16Cl2FN3O3
Molecular Weight448.28 g/mol
Exact Mass447.06
IUPAC Name4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESCN1CCCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3Cl)c21
InChIInChI=1S/C21H16Cl2FN3O3/c1-26-9-3-4-13-18(12-8-7-11(21(29)30)10-16(12)24)25-27(19(13)26)20(28)17-14(22)5-2-6-15(17)23/h2,5-8,10H,3-4,9H2,1H3,(H,29,30)
InChIKeyNLVIVBRHPDXVCE-UHFFFAOYSA-N
XLogP4.77
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458043) is 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid is CN1CCCc2c(-c3ccc(C(=O)O)cc3F)nn(C(=O)c3c(Cl)cccc3Cl)c21.
What is the InChIKey of 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is NLVIVBRHPDXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O3/c1-26-9-3-4-13-18(12-8-7-11(21(29)30)10-16(12)24)25-27(19(13)26)20(28)17-14(22)5-2-6-15(17)23/h2,5-8,10H,3-4,9H2,1H3,(H,29,30).
What are the key properties of 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 448.28 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorobenzoyl)-7-methyl-5,6-dihydro-4H-pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).