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

C18H14F6N4O — CID 137310087

IUPAC4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H14F6N4O/c1-9(13-4-3-12(17(19,20)21)5-14(13)18(22,23)24)28-8-11(7-25-28)15-6-16(29)27-10(2)26-15/h3-9H,1-2H3,(H,26,27,29)/t9-/m0/s1
InChIKeyZAGPUMHHLBHQJF-VIFPVBQESA-N
MW416.33 g/mol
LogP4.59
Rot. Bonds3

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

4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137310087) has the molecular formula C18H14F6N4O and a molecular weight of 416.33 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137310087
Molecular FormulaC18H14F6N4O
Molecular Weight416.33 g/mol
Exact Mass416.11
IUPAC Name4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)cc(=O)[nH]1
InChIInChI=1S/C18H14F6N4O/c1-9(13-4-3-12(17(19,20)21)5-14(13)18(22,23)24)28-8-11(7-25-28)15-6-16(29)27-10(2)26-15/h3-9H,1-2H3,(H,26,27,29)/t9-/m0/s1
InChIKeyZAGPUMHHLBHQJF-VIFPVBQESA-N
XLogP4.59
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10829487, Example I-172
CID 138751149
2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 137129920
N-[1-(3,4-dimethylphenyl)ethyl]-2-(2-pyrazol-1-ylethylamino)acetamide
CID 72140724
2-[2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenyl]-4-propyl-1H-pyrimidin-6-one
CID 136037710
6-[[1-(2,4-dimethylphenyl)ethyl-methylamino]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136051828
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
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
2-(3-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one
CID 136046714
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-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137310087) is 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn([C@@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZAGPUMHHLBHQJF-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14F6N4O/c1-9(13-4-3-12(17(19,20)21)5-14(13)18(22,23)24)28-8-11(7-25-28)15-6-16(29)27-10(2)26-15/h3-9H,1-2H3,(H,26,27,29)/t9-/m0/s1.
What are the key properties of 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 416.33 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137310087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).