ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate

C26H30N2O4 — CID 46194346

IUPACethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C26H30N2O4/c1-4-32-25(29)20-13-15-26(30,16-14-20)24-17-23(19-7-5-18(2)6-8-19)28(27-24)21-9-11-22(31-3)12-10-21/h5-12,17,20,30H,4,13-16H2,1-3H3
InChIKeyWKSQGIMXQYMPEX-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.80
Rot. Bonds6

About ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 46194346) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
PubChem CID46194346
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)CC1
InChIInChI=1S/C26H30N2O4/c1-4-32-25(29)20-13-15-26(30,16-14-20)24-17-23(19-7-5-18(2)6-8-19)28(27-24)21-9-11-22(31-3)12-10-21/h5-12,17,20,30H,4,13-16H2,1-3H3
InChIKeyWKSQGIMXQYMPEX-UHFFFAOYSA-N
XLogP4.80
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 58399449
4-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
CID 67296510
dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
CID 67296546
[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
CID 70885377
4-hydroxy-4-[1-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclohexan-1-one
CID 53475786
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
CID 71196842
ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
ethyl 1-[3-(4-methoxyphenyl)-1-phenylpyrazole-5-carbonyl]piperidine-4-carboxylate
CID 5145752
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 90392328
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate (CID 46194346) is ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(OC)cc3)n2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is WKSQGIMXQYMPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-32-25(29)20-13-15-26(30,16-14-20)24-17-23(19-7-5-18(2)6-8-19)28(27-24)21-9-11-22(31-3)12-10-21/h5-12,17,20,30H,4,13-16H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46194346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).