4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one

C23H21F3N2O3 — CID 53475786

IUPAC4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one
SMILESCOc1ccc(-n2nc(C3(O)CCC(=O)CC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3N2O3/c1-31-19-8-6-17(7-9-19)28-20(15-2-4-16(5-3-15)23(24,25)26)14-21(27-28)22(30)12-10-18(29)11-13-22/h2-9,14,30H,10-13H2,1H3
InChIKeyYHNLWXCJOUILRW-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.90
Rot. Bonds4

About 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one

4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one (PubChem CID 53475786) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one
PubChem CID53475786
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one
SMILESCOc1ccc(-n2nc(C3(O)CCC(=O)CC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H21F3N2O3/c1-31-19-8-6-17(7-9-19)28-20(15-2-4-16(5-3-15)23(24,25)26)14-21(27-28)22(30)12-10-18(29)11-13-22/h2-9,14,30H,10-13H2,1H3
InChIKeyYHNLWXCJOUILRW-UHFFFAOYSA-N
XLogP4.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
CID 67296510
4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one
CID 58399394
ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 46194346
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
CID 67296546
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenecarbothioamide
CID 71727532
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
CID 70885377

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one (CID 53475786) is 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one is COc1ccc(-n2nc(C3(O)CCC(=O)CC3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one?
The InChIKey is YHNLWXCJOUILRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-31-19-8-6-17(7-9-19)28-20(15-2-4-16(5-3-15)23(24,25)26)14-21(27-28)22(30)12-10-18(29)11-13-22/h2-9,14,30H,10-13H2,1H3.
What are the key properties of 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one?
4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one is sourced from PubChem (CID 53475786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).