4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol

C36H34N8O4 — CID 135565459

IUPAC4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol
SMILESCOc1cc(-c2ccc(/N=N/c3c(C)nn(-c4ccc(C)cc4)c3O)c(OC)c2)ccc1/N=N/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIInChI=1S/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,45-46H,1-6H3/b39-37+,40-38+
InChIKeyAYMLQIPGKSDOHC-HVMBLDELSA-N
MW642.72 g/mol
LogP9.22
Rot. Bonds9

About 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol

4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol (PubChem CID 135565459) has the molecular formula C36H34N8O4 and a molecular weight of 642.72 g/mol. Its IUPAC name is 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol.

Molecular Properties

Compound Name4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol
PubChem CID135565459
Molecular FormulaC36H34N8O4
Molecular Weight642.72 g/mol
Exact Mass642.27
IUPAC Name4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol
SMILESCOc1cc(-c2ccc(/N=N/c3c(C)nn(-c4ccc(C)cc4)c3O)c(OC)c2)ccc1/N=N/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIInChI=1S/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,45-46H,1-6H3/b39-37+,40-38+
InChIKeyAYMLQIPGKSDOHC-HVMBLDELSA-N
XLogP9.22
TPSA144.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol?
The IUPAC name of 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol (CID 135565459) is 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol.
What is the SMILES notation for 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol?
The canonical SMILES for 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol is COc1cc(-c2ccc(/N=N/c3c(C)nn(-c4ccc(C)cc4)c3O)c(OC)c2)ccc1/N=N/c1c(C)nn(-c2ccc(C)cc2)c1O.
What is the InChIKey of 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol?
The InChIKey is AYMLQIPGKSDOHC-HVMBLDELSA-N. The full InChI is InChI=1S/C36H34N8O4/c1-21-7-13-27(14-8-21)43-35(45)33(23(3)41-43)39-37-29-17-11-25(19-31(29)47-5)26-12-18-30(32(20-26)48-6)38-40-34-24(4)42-44(36(34)46)28-15-9-22(2)10-16-28/h7-20,45-46H,1-6H3/b39-37+,40-38+.
What are the key properties of 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol?
4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol has a molecular weight of 642.72 g/mol, XLogP of 9.22, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[5-hydroxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-3-methyl-1-(4-methylphenyl)pyrazol-5-ol is sourced from PubChem (CID 135565459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).