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

C19H15F3N6O — CID 174081070

IUPAC3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)Oc1ccc(-n2nc(C3CCC3)c3c(-n4cnnc4)ccnc32)cc1
InChIInChI=1S/C19H15F3N6O/c20-19(21,22)29-14-6-4-13(5-7-14)28-18-16(17(26-28)12-2-1-3-12)15(8-9-23-18)27-10-24-25-11-27/h4-12H,1-3H2
InChIKeyROGDBKZTBQOPSC-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.17
Rot. Bonds4

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

3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine (PubChem CID 174081070) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
PubChem CID174081070
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine
SMILESFC(F)(F)Oc1ccc(-n2nc(C3CCC3)c3c(-n4cnnc4)ccnc32)cc1
InChIInChI=1S/C19H15F3N6O/c20-19(21,22)29-14-6-4-13(5-7-14)28-18-16(17(26-28)12-2-1-3-12)15(8-9-23-18)27-10-24-25-11-27/h4-12H,1-3H2
InChIKeyROGDBKZTBQOPSC-UHFFFAOYSA-N
XLogP4.17
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-1-[3-[4-imidazol-1-yl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 168825142
1-[3-[4-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-fluoroprop-2-en-1-one
CID 174081065
3-[4-[3,3-bis(hydroxymethyl)azetidin-1-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidine-1-carboxylic acid
CID 175593270
3-cyclobutyl-1-[4-(trifluoromethoxy)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5027690
[4-(azetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methanamine
CID 175593493
4-(3-hydroxycyclobutyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine-3-carbonitrile
CID 168825018
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-[4-(hydroxymethyl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]-2-methylprop-2-en-1-one
CID 168824851
N-[3-(azetidin-3-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-4-yl]-2-hydroxyacetamide
CID 168824855
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-[[4-(4-hydroxypiperidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]prop-2-enamide
CID 168825015
cyclobuten-1-yl-[3-[1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyrazin-3-yl]azetidin-1-yl]methanone
CID 168825033

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine?
The IUPAC name of 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine (CID 174081070) is 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine?
The canonical SMILES for 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine is FC(F)(F)Oc1ccc(-n2nc(C3CCC3)c3c(-n4cnnc4)ccnc32)cc1.
What is the InChIKey of 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine?
The InChIKey is ROGDBKZTBQOPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c20-19(21,22)29-14-6-4-13(5-7-14)28-18-16(17(26-28)12-2-1-3-12)15(8-9-23-18)27-10-24-25-11-27/h4-12H,1-3H2.
What are the key properties of 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine?
3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine has a molecular weight of 400.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-(1,2,4-triazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 174081070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).