6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

C18H14F6N4O3 — CID 88562823

IUPAC6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1
InChIInChI=1S/C18H14F6N4O3/c1-27-14(6-7-25-27)13-8-15(29)28(16(26-13)31-10-18(22,23)24)11-2-4-12(5-3-11)30-9-17(19,20)21/h2-8H,9-10H2,1H3
InChIKeyGDYZFRICJCKGRH-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.52
Rot. Bonds6

About 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one

6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (PubChem CID 88562823) has the molecular formula C18H14F6N4O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
PubChem CID88562823
Molecular FormulaC18H14F6N4O3
Molecular Weight448.32 g/mol
Exact Mass448.10
IUPAC Name6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1
InChIInChI=1S/C18H14F6N4O3/c1-27-14(6-7-25-27)13-8-15(29)28(16(26-13)31-10-18(22,23)24)11-2-4-12(5-3-11)30-9-17(19,20)21/h2-8H,9-10H2,1H3
InChIKeyGDYZFRICJCKGRH-UHFFFAOYSA-N
XLogP3.52
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one (CID 88562823) is 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one.
What is the SMILES notation for 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(OCC(F)(F)F)n1.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
The InChIKey is GDYZFRICJCKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O3/c1-27-14(6-7-25-27)13-8-15(29)28(16(26-13)31-10-18(22,23)24)11-2-4-12(5-3-11)30-9-17(19,20)21/h2-8H,9-10H2,1H3.
What are the key properties of 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one?
6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one has a molecular weight of 448.32 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-one is sourced from PubChem (CID 88562823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).