5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole

C17H12F3N5O — CID 155387048

IUPAC5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)nc32)on1
InChIInChI=1S/C17H12F3N5O/c1-9-4-11(26-24-9)8-25-17-15(7-22-25)21-6-14(23-17)10-2-3-13(18)12(5-10)16(19)20/h2-7,16H,8H2,1H3
InChIKeyDTAUTFUMTFMWOD-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.91
Rot. Bonds4

About 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole

5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole (PubChem CID 155387048) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole
PubChem CID155387048
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole
SMILESCc1cc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)nc32)on1
InChIInChI=1S/C17H12F3N5O/c1-9-4-11(26-24-9)8-25-17-15(7-22-25)21-6-14(23-17)10-2-3-13(18)12(5-10)16(19)20/h2-7,16H,8H2,1H3
InChIKeyDTAUTFUMTFMWOD-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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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole (CID 155387048) is 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole is Cc1cc(Cn2ncc3ncc(-c4ccc(F)c(C(F)F)c4)nc32)on1.
What is the InChIKey of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole?
The InChIKey is DTAUTFUMTFMWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c1-9-4-11(26-24-9)8-25-17-15(7-22-25)21-6-14(23-17)10-2-3-13(18)12(5-10)16(19)20/h2-7,16H,8H2,1H3.
What are the key properties of 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole?
5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-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 5-[[6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[3,4-b]pyrazin-1-yl]methyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 155387048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).