4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

C17H14F4N4O2 — CID 137026501

About 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one

4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026501) has the molecular formula C17H14F4N4O2 and a molecular weight of 382.32 g/mol. Its IUPAC name is 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
• PubChem CID: 137026501
• Molecular Formula: C17H14F4N4O2
• Molecular Weight: 382.32 g/mol
• Exact Mass: 382.11
• IUPAC Name: 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
• SMILES: Cc1nc(-n2cc([C@](C)(O)c3ccc(C(F)(F)F)cc3F)cn2)cc(=O)[nH]1
• InChI: InChI=1S/C17H14F4N4O2/c1-9-23-14(6-15(26)24-9)25-8-11(7-22-25)16(2,27)12-4-3-10(5-13(12)18)17(19,20)21/h3-8,27H,1-2H3,(H,23,24,26)/t16-/m0/s1
• InChIKey: VWOWPFDNYUOJNW-INIZCTEOSA-N
• XLogP: 2.68
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.32
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?

The IUPAC name of 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026501) is 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-n2cc([C@](C)(O)c3ccc(C(F)(F)F)cc3F)cn2)cc(=O)[nH]1.

What is the InChIKey of 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?

The InChIKey is VWOWPFDNYUOJNW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F4N4O2/c1-9-23-14(6-15(26)24-9)25-8-11(7-22-25)16(2,27)12-4-3-10(5-13(12)18)17(19,20)21/h3-8,27H,1-2H3,(H,23,24,26)/t16-/m0/s1.

What are the key properties of 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?

4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 382.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).