[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate

C28H32N2O5 — CID 71196842

IUPAC[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1
InChIInChI=1S/C28H32N2O5/c1-19-3-8-22(9-4-19)25-17-26(29-30(25)23-10-6-21(18-31)7-11-23)28(34)15-13-24(14-16-28)35-27(33)12-5-20(2)32/h3-4,6-11,17,24,31,34H,5,12-16,18H2,1-2H3
InChIKeyVGEYMEIOTQOXAQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.38
Rot. Bonds8

About [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate

[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate (PubChem CID 71196842) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate.

Molecular Properties

Compound Name[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
PubChem CID71196842
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)OC1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1
InChIInChI=1S/C28H32N2O5/c1-19-3-8-22(9-4-19)25-17-26(29-30(25)23-10-6-21(18-31)7-11-23)28(34)15-13-24(14-16-28)35-27(33)12-5-20(2)32/h3-4,6-11,17,24,31,34H,5,12-16,18H2,1-2H3
InChIKeyVGEYMEIOTQOXAQ-UHFFFAOYSA-N
XLogP4.38
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate?
The IUPAC name of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate (CID 71196842) is [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate.
What is the SMILES notation for [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate?
The canonical SMILES for [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate is CC(=O)CCC(=O)OC1CCC(O)(c2cc(-c3ccc(C)cc3)n(-c3ccc(CO)cc3)n2)CC1.
What is the InChIKey of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate?
The InChIKey is VGEYMEIOTQOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19-3-8-22(9-4-19)25-17-26(29-30(25)23-10-6-21(18-31)7-11-23)28(34)15-13-24(14-16-28)35-27(33)12-5-20(2)32/h3-4,6-11,17,24,31,34H,5,12-16,18H2,1-2H3.
What are the key properties of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate?
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate has a molecular weight of 476.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate is sourced from PubChem (CID 71196842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).