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

C18H19FN4O2 — CID 137026657

IUPAC4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@@](C)(O)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-4-12-5-6-14(15(19)7-12)18(3,25)13-9-20-23(10-13)16-8-17(24)22-11(2)21-16/h5-10,25H,4H2,1-3H3,(H,21,22,24)/t18-/m0/s1
InChIKeyNGMRPEQBKAJSSA-SFHVURJKSA-N
MW342.37 g/mol
LogP2.22
Rot. Bonds4

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

4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137026657) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137026657
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc([C@@](C)(O)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(F)c1
InChIInChI=1S/C18H19FN4O2/c1-4-12-5-6-14(15(19)7-12)18(3,25)13-9-20-23(10-13)16-8-17(24)22-11(2)21-16/h5-10,25H,4H2,1-3H3,(H,21,22,24)/t18-/m0/s1
InChIKeyNGMRPEQBKAJSSA-SFHVURJKSA-N
XLogP2.22
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136247095
2-methyl-4-[4-[(2R)-2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026498
2-methyl-4-[4-[2-[4-(trifluoromethyl)phenyl]oxolan-2-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026499
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026500
4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026501
4-[4-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026507
4-[4-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026513
4-[4-[1-[2-fluoro-4-(trifluoromethyl)phenyl]-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026515
2-methyl-4-[4-[1-methyl-5-(trifluoromethyl)-3H-2-benzofuran-1-yl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026517
4-[4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026521
2-methyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
CID 137026528
4-[4-[methoxy-[4-(trifluoromethyl)phenyl]methyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 137026532

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one (CID 137026657) is 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is CCc1ccc([C@@](C)(O)c2cnn(-c3cc(=O)[nH]c(C)n3)c2)c(F)c1.
What is the InChIKey of 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NGMRPEQBKAJSSA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-4-12-5-6-14(15(19)7-12)18(3,25)13-9-20-23(10-13)16-8-17(24)22-11(2)21-16/h5-10,25H,4H2,1-3H3,(H,21,22,24)/t18-/m0/s1.
What are the key properties of 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one?
4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 342.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-1-(4-ethyl-2-fluorophenyl)-1-hydroxyethyl]pyrazol-1-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137026657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).