[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate

C28H34N2O4 — CID 58399412

IUPAC[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate
SMILESCc1ccc(-c2cc(C3(O)CCC(OC(=O)C(C)(C)C)CC3)nn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C28H34N2O4/c1-19-5-9-21(10-6-19)24-17-25(29-30(24)22-11-7-20(18-31)8-12-22)28(33)15-13-23(14-16-28)34-26(32)27(2,3)4/h5-12,17,23,31,33H,13-16,18H2,1-4H3
InChIKeyFJMFFPXWAGZHGM-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.06
Rot. Bonds5

About [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate

[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate (PubChem CID 58399412) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate
PubChem CID58399412
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate
SMILESCc1ccc(-c2cc(C3(O)CCC(OC(=O)C(C)(C)C)CC3)nn2-c2ccc(CO)cc2)cc1
InChIInChI=1S/C28H34N2O4/c1-19-5-9-21(10-6-19)24-17-25(29-30(24)22-11-7-20(18-31)8-12-22)28(33)15-13-23(14-16-28)34-26(32)27(2,3)4/h5-12,17,23,31,33H,13-16,18H2,1-4H3
InChIKeyFJMFFPXWAGZHGM-UHFFFAOYSA-N
XLogP5.06
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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] 2,2-dimethylpropanoate?
The IUPAC name of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate (CID 58399412) is [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate is Cc1ccc(-c2cc(C3(O)CCC(OC(=O)C(C)(C)C)CC3)nn2-c2ccc(CO)cc2)cc1.
What is the InChIKey of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate?
The InChIKey is FJMFFPXWAGZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-19-5-9-21(10-6-19)24-17-25(29-30(24)22-11-7-20(18-31)8-12-22)28(33)15-13-23(14-16-28)34-26(32)27(2,3)4/h5-12,17,23,31,33H,13-16,18H2,1-4H3.
What are the key properties of [4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate?
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 2,2-dimethylpropanoate has a molecular weight of 462.59 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 58399412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).