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

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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).