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

C17H12F4N4O — CID 137026500

IUPAC4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESC=C(c1cnn(-c2cc(=O)[nH]c(C)n2)c1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H12F4N4O/c1-9(13-4-3-12(5-14(13)18)17(19,20)21)11-7-22-25(8-11)15-6-16(26)24-10(2)23-15/h3-8H,1H2,2H3,(H,23,24,26)
InChIKeyBCQXGUKNLVISLU-UHFFFAOYSA-N
MW364.30 g/mol
LogP3.48
Rot. Bonds3

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

4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026500) has the molecular formula C17H12F4N4O and a molecular weight of 364.30 g/mol. Its IUPAC name is 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026500
Molecular FormulaC17H12F4N4O
Molecular Weight364.30 g/mol
Exact Mass364.09
IUPAC Name4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESC=C(c1cnn(-c2cc(=O)[nH]c(C)n2)c1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C17H12F4N4O/c1-9(13-4-3-12(5-14(13)18)17(19,20)21)11-7-22-25(8-11)15-6-16(26)24-10(2)23-15/h3-8H,1H2,2H3,(H,23,24,26)
InChIKeyBCQXGUKNLVISLU-UHFFFAOYSA-N
XLogP3.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231792
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231793
5-Fluoro-2-[(2-methylpyrazol-3-yl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
CID 172459903
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
5-fluoro-4-methyl-2-[4-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-1H-pyrimidin-6-one
CID 136068295
6-oxo-2-pyrazol-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231554
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231677
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231789
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231791
N-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44231794
N-[2-(3,4-difluorophenyl)propan-2-yl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 44232038
N-(6-oxo-2-pyrazol-1-yl-1H-pyrimidin-5-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 53493641

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026500) is 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is C=C(c1cnn(-c2cc(=O)[nH]c(C)n2)c1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is BCQXGUKNLVISLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N4O/c1-9(13-4-3-12(5-14(13)18)17(19,20)21)11-7-22-25(8-11)15-6-16(26)24-10(2)23-15/h3-8H,1H2,2H3,(H,23,24,26).
What are the key properties of 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 364.30 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).