4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C20H17F2N5O2 — CID 29096183

IUPAC4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCCn1cc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cn1
InChIInChI=1S/C20H17F2N5O2/c1-3-26-10-13(9-23-26)16-8-15(18(21)22)17-11(2)25-27(19(17)24-16)14-6-4-12(5-7-14)20(28)29/h4-10,18H,3H2,1-2H3,(H,28,29)
InChIKeySVAXVRWHDOERNP-UHFFFAOYSA-N
MW397.39 g/mol
LogP4.25
Rot. Bonds5

About 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29096183) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29096183
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCCn1cc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cn1
InChIInChI=1S/C20H17F2N5O2/c1-3-26-10-13(9-23-26)16-8-15(18(21)22)17-11(2)25-27(19(17)24-16)14-6-4-12(5-7-14)20(28)29/h4-10,18H,3H2,1-2H3,(H,28,29)
InChIKeySVAXVRWHDOERNP-UHFFFAOYSA-N
XLogP4.25
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic 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-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29096183) is 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is CCn1cc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cn1.
What is the InChIKey of 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is SVAXVRWHDOERNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-3-26-10-13(9-23-26)16-8-15(18(21)22)17-11(2)25-27(19(17)24-16)14-6-4-12(5-7-14)20(28)29/h4-10,18H,3H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 397.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-6-(1-ethylpyrazol-4-yl)-3-methylpyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29096183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).