1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one

C25H23F3N4O2 — CID 67952604

IUPAC1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H23F3N4O2/c1-31-16-19(12-18-14-29-32(2)15-18)24(33)30-23(31)11-8-17-6-9-21(10-7-17)34-22-5-3-4-20(13-22)25(26,27)28/h3-7,9-10,13-16H,8,11-12H2,1-2H3
InChIKeyQQLJBNQBYDFPLD-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.70
Rot. Bonds7

About 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one

1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one (PubChem CID 67952604) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one
PubChem CID67952604
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one
SMILESCn1cc(Cc2cn(C)c(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)nc2=O)cn1
InChIInChI=1S/C25H23F3N4O2/c1-31-16-19(12-18-14-29-32(2)15-18)24(33)30-23(31)11-8-17-6-9-21(10-7-17)34-22-5-3-4-20(13-22)25(26,27)28/h3-7,9-10,13-16H,8,11-12H2,1-2H3
InChIKeyQQLJBNQBYDFPLD-UHFFFAOYSA-N
XLogP4.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one?
The IUPAC name of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one (CID 67952604) is 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one?
The canonical SMILES for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one is Cn1cc(Cc2cn(C)c(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)nc2=O)cn1.
What is the InChIKey of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one?
The InChIKey is QQLJBNQBYDFPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-31-16-19(12-18-14-29-32(2)15-18)24(33)30-23(31)11-8-17-6-9-21(10-7-17)34-22-5-3-4-20(13-22)25(26,27)28/h3-7,9-10,13-16H,8,11-12H2,1-2H3.
What are the key properties of 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one?
1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one has a molecular weight of 468.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]pyrimidin-4-one is sourced from PubChem (CID 67952604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).