3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid

C21H15F2N3O3 — CID 46197138

IUPAC3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIInChI=1S/C21H15F2N3O3/c1-11-6-7-12(21(28)29)8-14(11)15-9-13-10-24-26(19(13)25(2)20(15)27)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H,28,29)
InChIKeyLMNYHONHRLWHOE-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.68
Rot. Bonds3

About 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid

3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid (PubChem CID 46197138) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid
PubChem CID46197138
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIInChI=1S/C21H15F2N3O3/c1-11-6-7-12(21(28)29)8-14(11)15-9-13-10-24-26(19(13)25(2)20(15)27)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H,28,29)
InChIKeyLMNYHONHRLWHOE-UHFFFAOYSA-N
XLogP3.68
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid (CID 46197138) is 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid?
The InChIKey is LMNYHONHRLWHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c1-11-6-7-12(21(28)29)8-14(11)15-9-13-10-24-26(19(13)25(2)20(15)27)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H,28,29).
What are the key properties of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid?
3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid has a molecular weight of 395.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzoic acid is sourced from PubChem (CID 46197138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).