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

C17H14ClF3N4O — CID 137026696

IUPAC4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O/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)
InChIKeyMYWUAJZPQJUCFW-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.22
Rot. Bonds3

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

4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026696) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026696
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O/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)
InChIKeyMYWUAJZPQJUCFW-UHFFFAOYSA-N
XLogP4.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-methyl-2-(4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 136187847
2-[1-[1-[4-(Trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 134282728
2-(4-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenyl)-5-methyl-6-(trifluoromethyl)pyrimid
CID 135966393
4-(3-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136136799
6-[(3-chlorophenyl)methyl]-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136440662
6-(3-Chloro-6-(1-(difluoromethyl)-1H-pyrazol-4-yl)-2-fluorophenyl)pyrimidin-4-ol
CID 136947805
6-(5-chloro-2-(1-(difluoromethyl)-1H-pyrazol-4-yl)phenyl)pyrimidin-4-ol
CID 136947816
6-{5-Chloro-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}pyrimidin-4-ol
CID 136947822
6-oxo-2-(2-pyrazol-1-ylpropan-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983034
2-cyclopropyl-4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
CID 137026511

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026696) is 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn(C(C)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is MYWUAJZPQJUCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/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-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 382.77 g/mol, XLogP of 4.22, 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-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).