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

C22H25FN2O2 — CID 11574209

IUPAC1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCCC(CO)[C@@]1(c2ccccc2)CC(c2cc(C)ccc2F)=NN1C(C)=O
InChIInChI=1S/C22H25FN2O2/c1-4-17(14-26)22(18-8-6-5-7-9-18)13-21(24-25(22)16(3)27)19-12-15(2)10-11-20(19)23/h5-12,17,26H,4,13-14H2,1-3H3/t17?,22-/m1/s1
InChIKeyUUMDEKJCMBHDTO-IVAFLUGOSA-N
MW368.45 g/mol
LogP4.00
Rot. Bonds5

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

1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11574209) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11574209
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCCC(CO)[C@@]1(c2ccccc2)CC(c2cc(C)ccc2F)=NN1C(C)=O
InChIInChI=1S/C22H25FN2O2/c1-4-17(14-26)22(18-8-6-5-7-9-18)13-21(24-25(22)16(3)27)19-12-15(2)10-11-20(19)23/h5-12,17,26H,4,13-14H2,1-3H3/t17?,22-/m1/s1
InChIKeyUUMDEKJCMBHDTO-IVAFLUGOSA-N
XLogP4.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.00
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-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11574209) is 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone is CCC(CO)[C@@]1(c2ccccc2)CC(c2cc(C)ccc2F)=NN1C(C)=O.
What is the InChIKey of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is UUMDEKJCMBHDTO-IVAFLUGOSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-4-17(14-26)22(18-8-6-5-7-9-18)13-21(24-25(22)16(3)27)19-12-15(2)10-11-20(19)23/h5-12,17,26H,4,13-14H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of 1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 368.45 g/mol, XLogP of 4.00, 5 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-hydroxybutan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11574209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).