5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one

C24H21F3N4O2 — CID 67776792

IUPAC5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H21F3N4O2/c1-31-15-17(13-29-31)11-18-14-28-22(30-23(18)32)10-7-16-5-8-20(9-6-16)33-21-4-2-3-19(12-21)24(25,26)27/h2-6,8-9,12-15H,7,10-11H2,1H3,(H,28,30,32)
InChIKeyYLYJOGHVDHTRQK-UHFFFAOYSA-N
MW454.45 g/mol
LogP4.69
Rot. Bonds7

About 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one

5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one (PubChem CID 67776792) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one
PubChem CID67776792
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one
SMILESCn1cc(Cc2cnc(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H21F3N4O2/c1-31-15-17(13-29-31)11-18-14-28-22(30-23(18)32)10-7-16-5-8-20(9-6-16)33-21-4-2-3-19(12-21)24(25,26)27/h2-6,8-9,12-15H,7,10-11H2,1H3,(H,28,30,32)
InChIKeyYLYJOGHVDHTRQK-UHFFFAOYSA-N
XLogP4.69
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one (CID 67776792) is 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one is Cn1cc(Cc2cnc(CCc3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one?
The InChIKey is YLYJOGHVDHTRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c1-31-15-17(13-29-31)11-18-14-28-22(30-23(18)32)10-7-16-5-8-20(9-6-16)33-21-4-2-3-19(12-21)24(25,26)27/h2-6,8-9,12-15H,7,10-11H2,1H3,(H,28,30,32).
What are the key properties of 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one?
5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one has a molecular weight of 454.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 67776792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).