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

C17H14F4N4O — CID 137026512

IUPAC4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14F4N4O/c1-9(13-4-3-12(5-14(13)18)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)
InChIKeyUSVXSADSMLYEQS-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.71
Rot. Bonds3

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

4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026512) has the molecular formula C17H14F4N4O and a molecular weight of 366.32 g/mol. Its IUPAC name is 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026512
Molecular FormulaC17H14F4N4O
Molecular Weight366.32 g/mol
Exact Mass366.11
IUPAC Name4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14F4N4O/c1-9(13-4-3-12(5-14(13)18)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)
InChIKeyUSVXSADSMLYEQS-UHFFFAOYSA-N
XLogP3.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-1,3-dihydropyridine-5-carbonitrile
CID 122362842
US10829487, Example I-172
CID 138751149
US9763922, Example 22
CID 138805945
US9763922, Example 26
CID 138805947
US10617680, Example 42
CID 135355412
5-Chloro-3-pyrazol-1-yl-1-(3,3,3-trifluoro-2-methylpropyl)-6-(2,4,6-trifluorophenyl)pyrazin-2-one
CID 127040539
2-[2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136037710
6-[[1-(2,5-difluorophenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136051769
Sdccgsbi-0114462.P001
CID 136037691
(2E)-3-(1-ethyl-1H-pyrazol-4-yl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 844779
2-{4-[(4-amino-1-piperidinyl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-4(3H)-pyrimidinone bis(trifluoroacetate)
CID 135966300
2-(4-{[3-(aminomethyl)piperidin-1-yl]methyl}phenyl)-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one
CID 135966367

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026512) is 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is USVXSADSMLYEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O/c1-9(13-4-3-12(5-14(13)18)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-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 366.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).