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

C19H16F6N4O2 — CID 162147171

IUPAC6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(CCC(F)(F)F)n1
InChIInChI=1S/C19H16F6N4O2/c1-28-15(7-9-26-28)14-10-17(30)29(16(27-14)6-8-18(20,21)22)12-2-4-13(5-3-12)31-11-19(23,24)25/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyZKSCMCKCXJWJFD-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.07
Rot. Bonds6

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

6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one (PubChem CID 162147171) has the molecular formula C19H16F6N4O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one
PubChem CID162147171
Molecular FormulaC19H16F6N4O2
Molecular Weight446.35 g/mol
Exact Mass446.12
IUPAC Name6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one
SMILESCn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(CCC(F)(F)F)n1
InChIInChI=1S/C19H16F6N4O2/c1-28-15(7-9-26-28)14-10-17(30)29(16(27-14)6-8-18(20,21)22)12-2-4-13(5-3-12)31-11-19(23,24)25/h2-5,7,9-10H,6,8,11H2,1H3
InChIKeyZKSCMCKCXJWJFD-UHFFFAOYSA-N
XLogP4.07
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The IUPAC name of 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one (CID 162147171) is 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one.
What is the SMILES notation for 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The canonical SMILES for 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one is Cn1nccc1-c1cc(=O)n(-c2ccc(OCC(F)(F)F)cc2)c(CCC(F)(F)F)n1.
What is the InChIKey of 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one?
The InChIKey is ZKSCMCKCXJWJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O2/c1-28-15(7-9-26-28)14-10-17(30)29(16(27-14)6-8-18(20,21)22)12-2-4-13(5-3-12)31-11-19(23,24)25/h2-5,7,9-10H,6,8,11H2,1H3.
What are the key properties of 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one?
6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one has a molecular weight of 446.35 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpyrazol-3-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(3,3,3-trifluoropropyl)pyrimidin-4-one is sourced from PubChem (CID 162147171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).