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

C17H14ClF3N4O2 — CID 137026514

IUPAC4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@H](CO)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-14(5-16(27)24-9)10-6-22-25(7-10)15(8-26)12-3-2-11(4-13(12)18)17(19,20)21/h2-7,15,26H,8H2,1H3,(H,23,24,27)/t15-/m1/s1
InChIKeyIDAPHJDVNKTAAA-OAHLLOKOSA-N
MW398.77 g/mol
LogP3.20
Rot. Bonds4

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

4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026514) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026514
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC Name4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2cnn([C@H](CO)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1
InChIInChI=1S/C17H14ClF3N4O2/c1-9-23-14(5-16(27)24-9)10-6-22-25(7-10)15(8-26)12-3-2-11(4-13(12)18)17(19,20)21/h2-7,15,26H,8H2,1H3,(H,23,24,27)/t15-/m1/s1
InChIKeyIDAPHJDVNKTAAA-OAHLLOKOSA-N
XLogP3.20
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026507
4-[1-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026541
4-[4-[1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026686
4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026696
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026697
4-[1-[1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026698
4-[1-[1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026699
4-[1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-hydroxypropyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137295935
4-[1-[(1R)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310086
4-[4-[(1R)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310131
4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310142
4-[1-[(1S)-1-(4-ethyl-2-fluorophenyl)-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 137310162

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026514) is 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(-c2cnn([C@H](CO)c3ccc(C(F)(F)F)cc3Cl)c2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IDAPHJDVNKTAAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-9-23-14(5-16(27)24-9)10-6-22-25(7-10)15(8-26)12-3-2-11(4-13(12)18)17(19,20)21/h2-7,15,26H,8H2,1H3,(H,23,24,27)/t15-/m1/s1.
What are the key properties of 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 398.77 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).