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

C17H15F3N4O2 — CID 137310110

IUPAC2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@@H](C)c3ccc(OC(F)(F)F)cc3)c2)cc(=O)[nH]1
InChIInChI=1S/C17H15F3N4O2/c1-10(12-3-5-14(6-4-12)26-17(18,19)20)24-9-13(8-21-24)15-7-16(25)23-11(2)22-15/h3-10H,1-2H3,(H,22,23,25)/t10-/m0/s1
InChIKeyCCOKNYHAGNEFCU-JTQLQIEISA-N
MW364.33 g/mol
LogP3.45
Rot. Bonds4

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

2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one (PubChem CID 137310110) has the molecular formula C17H15F3N4O2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
PubChem CID137310110
Molecular FormulaC17H15F3N4O2
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@@H](C)c3ccc(OC(F)(F)F)cc3)c2)cc(=O)[nH]1
InChIInChI=1S/C17H15F3N4O2/c1-10(12-3-5-14(6-4-12)26-17(18,19)20)24-9-13(8-21-24)15-7-16(25)23-11(2)22-15/h3-10H,1-2H3,(H,22,23,25)/t10-/m0/s1
InChIKeyCCOKNYHAGNEFCU-JTQLQIEISA-N
XLogP3.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one (CID 137310110) is 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one is Cc1nc(-c2cnn([C@@H](C)c3ccc(OC(F)(F)F)cc3)c2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
The InChIKey is CCOKNYHAGNEFCU-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15F3N4O2/c1-10(12-3-5-14(6-4-12)26-17(18,19)20)24-9-13(8-21-24)15-7-16(25)23-11(2)22-15/h3-10H,1-2H3,(H,22,23,25)/t10-/m0/s1.
What are the key properties of 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one?
2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one has a molecular weight of 364.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-4-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137310110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).