1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

C21H21F3N2O3 — CID 7374968

IUPAC1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-12-10-16(11-13-17)20(28)14-18(21(22,23)24)25-26(20)19(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,28H,5,8-9,14H2,1H3/t20-/m1/s1
InChIKeyOLCDNLKQGWEECV-HXUWFJFHSA-N
MW406.40 g/mol
LogP4.01
Rot. Bonds6

About 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 7374968) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID7374968
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C21H21F3N2O3/c1-29-17-12-10-16(11-13-17)20(28)14-18(21(22,23)24)25-26(20)19(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,28H,5,8-9,14H2,1H3/t20-/m1/s1
InChIKeyOLCDNLKQGWEECV-HXUWFJFHSA-N
XLogP4.01
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 3113599
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 3123694
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147
1-[(5R)-5-hydroxy-5-thiophen-2-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 7437862
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
CID 3113604
[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 3947386
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849273
1-[(5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849274
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 7374968) is 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is COc1ccc([C@]2(O)CC(C(F)(F)F)=NN2C(=O)CCCc2ccccc2)cc1.
What is the InChIKey of 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is OLCDNLKQGWEECV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-17-12-10-16(11-13-17)20(28)14-18(21(22,23)24)25-26(20)19(27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,28H,5,8-9,14H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 406.40 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 7374968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).