4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

C16H8F3N7O — CID 168825176

IUPAC4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(-c3ncn[nH]3)c12
InChIInChI=1S/C16H8F3N7O/c17-16(18,19)27-10-3-1-9(2-4-10)26-15-13(12(7-20)25-26)11(5-6-21-15)14-22-8-23-24-14/h1-6,8H,(H,22,23,24)
InChIKeyWJTCTWSFDOETQC-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.98
Rot. Bonds3

About 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile

4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 168825176) has the molecular formula C16H8F3N7O and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
PubChem CID168825176
Molecular FormulaC16H8F3N7O
Molecular Weight371.28 g/mol
Exact Mass371.07
IUPAC Name4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(-c3ncn[nH]3)c12
InChIInChI=1S/C16H8F3N7O/c17-16(18,19)27-10-3-1-9(2-4-10)26-15-13(12(7-20)25-26)11(5-6-21-15)14-22-8-23-24-14/h1-6,8H,(H,22,23,24)
InChIKeyWJTCTWSFDOETQC-UHFFFAOYSA-N
XLogP2.98
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-hydroxypropan-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825162
4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825018
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493
3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
CID 174081070
5-[3-[4-(trifluoromethoxy)phenyl]phenyl]-1H-1,2,4-triazole
CID 175871586
1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 71150273
2-fluoro-1-[3-[4-pyrazolidin-4-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 172675533
1-[[3-(aminomethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]methyl]azetidin-3-ol
CID 168825136
2-fluoro-1-[3-[4-(1H-imidazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825086
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
CID 168824855
[4-[3-(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl carbamate
CID 175593284
2-chloro-N-[[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825165

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile (CID 168825176) is 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is N#Cc1nn(-c2ccc(OC(F)(F)F)cc2)c2nccc(-c3ncn[nH]3)c12.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is WJTCTWSFDOETQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N7O/c17-16(18,19)27-10-3-1-9(2-4-10)26-15-13(12(7-20)25-26)11(5-6-21-15)14-22-8-23-24-14/h1-6,8H,(H,22,23,24).
What are the key properties of 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile?
4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 371.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-1,2,4-triazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 168825176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).