dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate

C37H39N2O6P — CID 67296546

IUPACdibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
SMILESCOc1ccc(-n2nc(C3(O)CCC(OP(=O)(OCc4ccccc4)OCc4ccccc4)CC3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C37H39N2O6P/c1-28-13-15-31(16-14-28)35-25-36(38-39(35)32-17-19-33(42-2)20-18-32)37(40)23-21-34(22-24-37)45-46(41,43-26-29-9-5-3-6-10-29)44-27-30-11-7-4-8-12-30/h3-20,25,34,40H,21-24,26-27H2,1-2H3
InChIKeyQDJUUBYPXNTMSR-UHFFFAOYSA-N
MW638.70 g/mol
LogP8.54
Rot. Bonds12

About dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate

dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate (PubChem CID 67296546) has the molecular formula C37H39N2O6P and a molecular weight of 638.70 g/mol. Its IUPAC name is dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
PubChem CID67296546
Molecular FormulaC37H39N2O6P
Molecular Weight638.70 g/mol
Exact Mass638.25
IUPAC Namedibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate
SMILESCOc1ccc(-n2nc(C3(O)CCC(OP(=O)(OCc4ccccc4)OCc4ccccc4)CC3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C37H39N2O6P/c1-28-13-15-31(16-14-28)35-25-36(38-39(35)32-17-19-33(42-2)20-18-32)37(40)23-21-34(22-24-37)45-46(41,43-26-29-9-5-3-6-10-29)44-27-30-11-7-4-8-12-30/h3-20,25,34,40H,21-24,26-27H2,1-2H3
InChIKeyQDJUUBYPXNTMSR-UHFFFAOYSA-N
XLogP8.54
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-hydroxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclopentyl] 2-(phenylmethoxycarbonylamino)acetate
CID 70885377
ethyl 4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 46194346
4-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
CID 67296510
[4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] 4-oxopentanoate
CID 71196842
ethyl 4-hydroxy-4-[1-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)pyrazol-3-yl]cyclohexane-1-carboxylate
CID 58399449
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-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one
CID 58399394
4-[3-[(1R)-1,3-dihydroxycyclopentyl]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 90392328
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
1-azaspiro[3.3]heptan-1-yl-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone
CID 166221939
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate?
The IUPAC name of dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate (CID 67296546) is dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate?
The canonical SMILES for dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate is COc1ccc(-n2nc(C3(O)CCC(OP(=O)(OCc4ccccc4)OCc4ccccc4)CC3)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate?
The InChIKey is QDJUUBYPXNTMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2O6P/c1-28-13-15-31(16-14-28)35-25-36(38-39(35)32-17-19-33(42-2)20-18-32)37(40)23-21-34(22-24-37)45-46(41,43-26-29-9-5-3-6-10-29)44-27-30-11-7-4-8-12-30/h3-20,25,34,40H,21-24,26-27H2,1-2H3.
What are the key properties of dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate?
dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate has a molecular weight of 638.70 g/mol, XLogP of 8.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [4-hydroxy-4-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]cyclohexyl] phosphate is sourced from PubChem (CID 67296546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).