3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole

C17H12F3N5O — CID 170984082

IUPAC3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole
SMILESCc1conc1Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21
InChIInChI=1S/C17H12F3N5O/c1-9-8-26-24-15(9)7-25-17-14(6-22-25)21-5-13(23-17)10-2-3-12(18)11(4-10)16(19)20/h2-6,8,16H,7H2,1H3
InChIKeyZTMNEDBDSGMZNQ-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.91
Rot. Bonds4

About 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole

3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole (PubChem CID 170984082) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole
PubChem CID170984082
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole
SMILESCc1conc1Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21
InChIInChI=1S/C17H12F3N5O/c1-9-8-26-24-15(9)7-25-17-14(6-22-25)21-5-13(23-17)10-2-3-12(18)11(4-10)16(19)20/h2-6,8,16H,7H2,1H3
InChIKeyZTMNEDBDSGMZNQ-UHFFFAOYSA-N
XLogP3.91
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 155387043
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]-1-(3-fluoroazetidin-1-yl)ethanone
CID 155387060
1-[(5-chloro-3-pyridinyl)methyl]-6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[3,4-b]pyrazine
CID 155387057
3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-1,2-oxazole
CID 155388989
5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-2-methyl-1,3-oxazole
CID 155389203
1-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]butan-2-ol
CID 155386146
6-[3-(difluoromethyl)-4-fluorophenyl]-N,3-dimethylpyrazin-2-amine
CID 175197348
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[[(R)-ethylsulfinyl]methyl]pyrazolo[4,5-b]pyridine
CID 155386056
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[(2-methoxypyrimidin-4-yl)methyl]pyrazolo[4,5-b]pyridine
CID 155388869
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[(1-methylpyrazol-3-yl)methyl]pyrazolo[4,5-b]pyridine
CID 155388658
2-[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]acetaldehyde
CID 175366787
6-[3-(difluoromethyl)-4-fluorophenyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazolo[4,5-b]pyridine
CID 155399899

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole?
The IUPAC name of 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole (CID 170984082) is 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole?
The canonical SMILES for 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole is Cc1conc1Cn1ncc2ncc(-c3ccc(F)c(C(F)F)c3)nc21.
What is the InChIKey of 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole?
The InChIKey is ZTMNEDBDSGMZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-9-8-26-24-15(9)7-25-17-14(6-22-25)21-5-13(23-17)10-2-3-12(18)11(4-10)16(19)20/h2-6,8,16H,7H2,1H3.
What are the key properties of 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole?
3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole has a molecular weight of 359.31 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-4-methyl-1,2-oxazole is sourced from PubChem (CID 170984082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).