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

C26H30N2O4 — CID 58399449

IUPACethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1
InChIInChI=1S/C26H30N2O4/c1-3-32-25(30)21-12-14-26(31,15-13-21)24-16-23(20-8-4-18(2)5-9-20)28(27-24)22-10-6-19(17-29)7-11-22/h4-11,16,21,29,31H,3,12-15,17H2,1-2H3
InChIKeyGNGWGGKNJNLFEB-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.28
Rot. Bonds6

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

ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 58399449) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
PubChem CID58399449
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Nameethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1
InChIInChI=1S/C26H30N2O4/c1-3-32-25(30)21-12-14-26(31,15-13-21)24-16-23(20-8-4-18(2)5-9-20)28(27-24)22-10-6-19(17-29)7-11-22/h4-11,16,21,29,31H,3,12-15,17H2,1-2H3
InChIKeyGNGWGGKNJNLFEB-UHFFFAOYSA-N
XLogP4.28
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 46194346
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
CID 71196842
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-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
CID 67296510
ethyl 4-hydroxy-4-[(4-methylphenyl)sulfanylmethyl]cyclohexane-1-carboxylate
CID 106497951
ethyl 1-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxylate
CID 42755460
ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
CID 46005041
ethyl 1-[2-[(4-methylphenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 4269338
ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 40956044
ethyl (E)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-3-(4-methylphenyl)prop-2-enoate
CID 14871154
ethyl (3R)-1-[4-methoxy-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]piperidine-3-carboxylate
CID 8555696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate (CID 58399449) is ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is GNGWGGKNJNLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-3-32-25(30)21-12-14-26(31,15-13-21)24-16-23(20-8-4-18(2)5-9-20)28(27-24)22-10-6-19(17-29)7-11-22/h4-11,16,21,29,31H,3,12-15,17H2,1-2H3.
What are the key properties of ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58399449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).