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

C19H15F3N4O2 — CID 168824815

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C19H15F3N4O2/c1-18(2)27-10-15(28-18)13-7-8-24-17-16(13)14(9-23)25-26(17)12-5-3-11(4-6-12)19(20,21)22/h3-8,15H,10H2,1-2H3
InChIKeyMVAYCFDGXXLRHE-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.13
Rot. Bonds2

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

4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 168824815) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID168824815
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESCC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C19H15F3N4O2/c1-18(2)27-10-15(28-18)13-7-8-24-17-16(13)14(9-23)25-26(17)12-5-3-11(4-6-12)19(20,21)22/h3-8,15H,10H2,1-2H3
InChIKeyMVAYCFDGXXLRHE-UHFFFAOYSA-N
XLogP4.13
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 168824815) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is CC1(C)OCC(c2ccnc3c2c(C#N)nn3-c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is MVAYCFDGXXLRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-18(2)27-10-15(28-18)13-7-8-24-17-16(13)14(9-23)25-26(17)12-5-3-11(4-6-12)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-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 388.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 168824815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).