3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C20H19F3N4 — CID 134135881

IUPAC3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2nc(-c3ccccc3)c(C#N)c(CCC(F)(F)F)c12
InChIInChI=1S/C20H19F3N4/c1-19(2,3)17-15-13(9-10-20(21,22)23)14(11-24)16(25-18(15)27-26-17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,25,26,27)
InChIKeyGPICUDNHJVPIGQ-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.29
Rot. Bonds3

About 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 134135881) has the molecular formula C20H19F3N4 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID134135881
Molecular FormulaC20H19F3N4
Molecular Weight372.39 g/mol
Exact Mass372.16
IUPAC Name3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCC(C)(C)c1[nH]nc2nc(-c3ccccc3)c(C#N)c(CCC(F)(F)F)c12
InChIInChI=1S/C20H19F3N4/c1-19(2,3)17-15-13(9-10-20(21,22)23)14(11-24)16(25-18(15)27-26-17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,25,26,27)
InChIKeyGPICUDNHJVPIGQ-UHFFFAOYSA-N
XLogP5.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 134135881) is 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is CC(C)(C)c1[nH]nc2nc(-c3ccccc3)c(C#N)c(CCC(F)(F)F)c12.
What is the InChIKey of 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is GPICUDNHJVPIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4/c1-19(2,3)17-15-13(9-10-20(21,22)23)14(11-24)16(25-18(15)27-26-17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,25,26,27).
What are the key properties of 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 372.39 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-phenyl-4-(3,3,3-trifluoropropyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 134135881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).