4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C17H14F4N4O2 — CID 137026636

IUPAC4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(OC(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14F4N4O2/c1-9(13-4-3-12(5-14(13)18)27-17(19,20)21)25-8-11(7-22-25)15-6-16(26)24-10(2)23-15/h3-9H,1-2H3,(H,23,24,26)
InChIKeyJNOCLEIQIREWKU-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.59
Rot. Bonds4

About 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026636) has the molecular formula C17H14F4N4O2 and a molecular weight of 382.32 g/mol. Its IUPAC name is 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026636
Molecular FormulaC17H14F4N4O2
Molecular Weight382.32 g/mol
Exact Mass382.11
IUPAC Name4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(OC(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14F4N4O2/c1-9(13-4-3-12(5-14(13)18)27-17(19,20)21)25-8-11(7-22-25)15-6-16(26)24-10(2)23-15/h3-9H,1-2H3,(H,23,24,26)
InChIKeyJNOCLEIQIREWKU-UHFFFAOYSA-N
XLogP3.59
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137310110
4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310105
4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310087
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclobutyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026644
2-(1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethoxy)aniline
CID 171391053
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137107220
1-[(1S)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106782
4-(4-tert-butylphenyl)-2-methyl-1H-pyrimidin-6-one
CID 135619683
2-(2-aminopropan-2-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771917
1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-hydroxy-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375152
4-methyl-2-[3-(trifluoromethoxy)phenyl]-1H-pyrimidin-6-one
CID 136860130
4-[1-[1-(2-fluorophenyl)propyl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 166695950

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026636) is 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)c3ccc(OC(F)(F)F)cc3F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JNOCLEIQIREWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2/c1-9(13-4-3-12(5-14(13)18)27-17(19,20)21)25-8-11(7-22-25)15-6-16(26)24-10(2)23-15/h3-9H,1-2H3,(H,23,24,26).
What are the key properties of 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 382.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).