2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile

C20H11F3N4 — CID 154001022

IUPAC2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C(F)(F)F)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C20H11F3N4/c21-20(22,23)15-10-16(14-9-5-4-8-13(14)11-24)25-19-17(15)18(26-27-19)12-6-2-1-3-7-12/h1-10H,(H,25,26,27)
InChIKeyAFKDBGJRUAFYOH-UHFFFAOYSA-N
MW364.33 g/mol
LogP5.18
Rot. Bonds2

About 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile

2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile (PubChem CID 154001022) has the molecular formula C20H11F3N4 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile
PubChem CID154001022
Molecular FormulaC20H11F3N4
Molecular Weight364.33 g/mol
Exact Mass364.09
IUPAC Name2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(C(F)(F)F)c2c(-c3ccccc3)[nH]nc2n1
InChIInChI=1S/C20H11F3N4/c21-20(22,23)15-10-16(14-9-5-4-8-13(14)11-24)25-19-17(15)18(26-27-19)12-6-2-1-3-7-12/h1-10H,(H,25,26,27)
InChIKeyAFKDBGJRUAFYOH-UHFFFAOYSA-N
XLogP5.18
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one
CID 71598978
3-(4-fluorophenyl)-4,6-bis(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine
CID 12531796
2-[2-[5-[4-(2-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448036
2-(4,5-diphenyl-1H-imidazol-2-yl)benzonitrile
CID 139214742
2-[6-phenyl-2-[3-phenyl-5-(4-phenylphenyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 168836971
6-(4-amino-3-cyanophenyl)-3-phenyl-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 71598887
4-cyclopropyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530627
2-(2-phenylpyrimidin-4-yl)benzonitrile
CID 21476415
2-[6-(6-phenylpyridazin-4-yl)-2-pyridinyl]benzonitrile
CID 10382230
2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 168837004
4-phenyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
CID 20626317
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190

Frequently Asked Questions

What is the IUPAC name of 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile?
The IUPAC name of 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile (CID 154001022) is 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile.
What is the SMILES notation for 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile?
The canonical SMILES for 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile is N#Cc1ccccc1-c1cc(C(F)(F)F)c2c(-c3ccccc3)[nH]nc2n1.
What is the InChIKey of 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile?
The InChIKey is AFKDBGJRUAFYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4/c21-20(22,23)15-10-16(14-9-5-4-8-13(14)11-24)25-19-17(15)18(26-27-19)12-6-2-1-3-7-12/h1-10H,(H,25,26,27).
What are the key properties of 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile?
2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile has a molecular weight of 364.33 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzonitrile is sourced from PubChem (CID 154001022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).