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

C17H13F5N4O — CID 137026519

IUPAC4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3c(F)cc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H13F5N4O/c1-8(16-12(18)3-11(4-13(16)19)17(20,21)22)26-7-10(6-23-26)14-5-15(27)25-9(2)24-14/h3-8H,1-2H3,(H,24,25,27)
InChIKeyJPXFOZBOLFJSQM-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.85
Rot. Bonds3

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

4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026519) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026519
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3c(F)cc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1
InChIInChI=1S/C17H13F5N4O/c1-8(16-12(18)3-11(4-13(16)19)17(20,21)22)26-7-10(6-23-26)14-5-15(27)25-9(2)24-14/h3-8H,1-2H3,(H,24,25,27)
InChIKeyJPXFOZBOLFJSQM-UHFFFAOYSA-N
XLogP3.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US10829487, Example I-172
CID 138751149
US9763922, Example 22
CID 138805945
US9763922, Example 26
CID 138805947
2-[2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136037710
Sdccgsbi-0114462.P001
CID 136037691
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
N-[(1R)-1-(2,3-difluorophenyl)-2,2,2-trifluoroethyl]-3-pyrazol-1-ylpropanamide
CID 97822616
2-tert-butyl-5-[[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98139290
2-[3-({methyl[3-(1H-pyrazol-1-yl)propyl]amino}methyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135887625
5-methyl-2-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-(trifluoromethyl)pyrimidin-4(3
CID 136030061
5-fluoro-2-[3-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-6-methylpyrimidin-4(3H)-one
CID 136046802

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026519) is 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)c3c(F)cc(C(F)(F)F)cc3F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is JPXFOZBOLFJSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-8(16-12(18)3-11(4-13(16)19)17(20,21)22)26-7-10(6-23-26)14-5-15(27)25-9(2)24-14/h3-8H,1-2H3,(H,24,25,27).
What are the key properties of 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 384.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[2,6-difluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).