2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one

C54H40F6N16O5 — CID 159780349

IUPAC2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Cn1ccc(-c2cc(-c3ncc(F)c(=O)[nH]3)nn2Cc2ccccc2F)n1.O=c1[nH]c(-c2cc(-c3ncco3)n(Cc3cccc(F)c3F)n2)ncc1F
InChIInChI=1S/C19H16FN5O2.C18H14F2N6O.C17H10F3N5O2/c1-2-12-10-21-18(22-19(12)26)16-9-17(15-7-8-27-24-15)25(23-16)11-13-5-3-4-6-14(13)20;1-25-7-6-14(23-25)16-8-15(17-21-9-13(20)18(27)22-17)24-26(16)10-11-4-2-3-5-12(11)19;18-10-3-1-2-9(14(10)20)8-25-13(17-21-4-5-27-17)6-12(24-25)15-22-7-11(19)16(26)23-15/h3-10H,2,11H2,1H3,(H,21,22,26);2-9H,10H2,1H3,(H,21,22,27);1-7H,8H2,(H,22,23,26)
InChIKeyNHGWPUHZAJNMEQ-UHFFFAOYSA-N
MW1107.01 g/mol
LogP8.15
Rot. Bonds13

About 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one

2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one (PubChem CID 159780349) has the molecular formula C54H40F6N16O5 and a molecular weight of 1107.01 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
PubChem CID159780349
Molecular FormulaC54H40F6N16O5
Molecular Weight1107.01 g/mol
Exact Mass1106.33
IUPAC Name2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Cn1ccc(-c2cc(-c3ncc(F)c(=O)[nH]3)nn2Cc2ccccc2F)n1.O=c1[nH]c(-c2cc(-c3ncco3)n(Cc3cccc(F)c3F)n2)ncc1F
InChIInChI=1S/C19H16FN5O2.C18H14F2N6O.C17H10F3N5O2/c1-2-12-10-21-18(22-19(12)26)16-9-17(15-7-8-27-24-15)25(23-16)11-13-5-3-4-6-14(13)20;1-25-7-6-14(23-25)16-8-15(17-21-9-13(20)18(27)22-17)24-26(16)10-11-4-2-3-5-12(11)19;18-10-3-1-2-9(14(10)20)8-25-13(17-21-4-5-27-17)6-12(24-25)15-22-7-11(19)16(26)23-15/h3-10H,2,11H2,1H3,(H,21,22,26);2-9H,10H2,1H3,(H,21,22,27);1-7H,8H2,(H,22,23,26)
InChIKeyNHGWPUHZAJNMEQ-UHFFFAOYSA-N
XLogP8.15
TPSA260.59 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.01
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one (CID 159780349) is 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one is CCc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)[nH]c1=O.Cn1ccc(-c2cc(-c3ncc(F)c(=O)[nH]3)nn2Cc2ccccc2F)n1.O=c1[nH]c(-c2cc(-c3ncco3)n(Cc3cccc(F)c3F)n2)ncc1F.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
The InChIKey is NHGWPUHZAJNMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2.C18H14F2N6O.C17H10F3N5O2/c1-2-12-10-21-18(22-19(12)26)16-9-17(15-7-8-27-24-15)25(23-16)11-13-5-3-4-6-14(13)20;1-25-7-6-14(23-25)16-8-15(17-21-9-13(20)18(27)22-17)24-26(16)10-11-4-2-3-5-12(11)19;18-10-3-1-2-9(14(10)20)8-25-13(17-21-4-5-27-17)6-12(24-25)15-22-7-11(19)16(26)23-15/h3-10H,2,11H2,1H3,(H,21,22,26);2-9H,10H2,1H3,(H,21,22,27);1-7H,8H2,(H,22,23,26).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one?
2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one has a molecular weight of 1107.01 g/mol, XLogP of 8.15, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methyl]-5-(1,3-oxazol-2-yl)pyrazol-3-yl]-5-fluoro-1H-pyrimidin-6-one;5-ethyl-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one;5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159780349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).