1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone

C21H23FN2O2 — CID 11646077

IUPAC1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)CO
InChIInChI=1S/C21H23FN2O2/c1-14-9-10-19(22)18(11-14)20-12-21(15(2)13-25,24(23-20)16(3)26)17-7-5-4-6-8-17/h4-11,15,25H,12-13H2,1-3H3/t15?,21-/m1/s1
InChIKeyCYCNIEKDAAMDMJ-MZVUKIKXSA-N
MW354.43 g/mol
LogP3.61
Rot. Bonds4

About 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11646077) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11646077
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)CO
InChIInChI=1S/C21H23FN2O2/c1-14-9-10-19(22)18(11-14)20-12-21(15(2)13-25,24(23-20)16(3)26)17-7-5-4-6-8-17/h4-11,15,25H,12-13H2,1-3H3/t15?,21-/m1/s1
InChIKeyCYCNIEKDAAMDMJ-MZVUKIKXSA-N
XLogP3.61
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11646077) is 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)CO.
What is the InChIKey of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is CYCNIEKDAAMDMJ-MZVUKIKXSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-14-9-10-19(22)18(11-14)20-12-21(15(2)13-25,24(23-20)16(3)26)17-7-5-4-6-8-17/h4-11,15,25H,12-13H2,1-3H3/t15?,21-/m1/s1.
What are the key properties of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11646077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).