4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C19H15F3N4O3 — CID 168824835

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2cccc(OC(F)(F)F)c2)O1
InChIInChI=1S/C19H15F3N4O3/c1-18(2)27-10-15(29-18)13-6-7-24-17-16(13)14(9-23)25-26(17)11-4-3-5-12(8-11)28-19(20,21)22/h3-8,15H,10H2,1-2H3
InChIKeyHNICATGYSBVXQT-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.01
Rot. Bonds3

About 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 168824835) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID168824835
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2cccc(OC(F)(F)F)c2)O1
InChIInChI=1S/C19H15F3N4O3/c1-18(2)27-10-15(29-18)13-6-7-24-17-16(13)14(9-23)25-26(17)11-4-3-5-12(8-11)28-19(20,21)22/h3-8,15H,10H2,1-2H3
InChIKeyHNICATGYSBVXQT-UHFFFAOYSA-N
XLogP4.01
TPSA82.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(1E)-(2-{1-[3-(trifluoromethoxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hydrazin-1-ylidene)methyl]pyridine
CID 91895683
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895692
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91038379
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-{[4-(prop-2-en-1-yloxy)phenyl]methylidene}hydrazine
CID 91223202
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(4-methoxyphenyl)methylidene]hydrazine
CID 91399119
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(3-methoxyphenyl)methylidene]hydrazine
CID 91435718
4-[(E)-[[1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzonitrile
CID 9604960
1-(3-methoxyphenyl)-3-propyl-N-[(E)-pyridin-4-ylmethylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604967
4-[(1E)-{2-[1-(3-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]pyridine
CID 91895682

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 168824835) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is CC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2cccc(OC(F)(F)F)c2)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is HNICATGYSBVXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-18(2)27-10-15(29-18)13-6-7-24-17-16(13)14(9-23)25-26(17)11-4-3-5-12(8-11)28-19(20,21)22/h3-8,15H,10H2,1-2H3.
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 404.35 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 168824835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).