4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one

C24H28N4O3 — CID 136503899

IUPAC4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
SMILESCC1=CCCC(C)=C1C#Cc1cccc(/N=N/c2c(C)[nH]n(CCCCO)c2=O)c1O
InChIInChI=1S/C24H28N4O3/c1-16-8-6-9-17(2)20(16)13-12-19-10-7-11-21(23(19)30)25-26-22-18(3)27-28(24(22)31)14-4-5-15-29/h7-8,10-11,27,29-30H,4-6,9,14-15H2,1-3H3/b26-25+
InChIKeyPDHKDPLTNLTHFW-OCEACIFDSA-N
MW420.51 g/mol
LogP4.79
Rot. Bonds6

About 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one

4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 136503899) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
PubChem CID136503899
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one
SMILESCC1=CCCC(C)=C1C#Cc1cccc(/N=N/c2c(C)[nH]n(CCCCO)c2=O)c1O
InChIInChI=1S/C24H28N4O3/c1-16-8-6-9-17(2)20(16)13-12-19-10-7-11-21(23(19)30)25-26-22-18(3)27-28(24(22)31)14-4-5-15-29/h7-8,10-11,27,29-30H,4-6,9,14-15H2,1-3H3/b26-25+
InChIKeyPDHKDPLTNLTHFW-OCEACIFDSA-N
XLogP4.79
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one (CID 136503899) is 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one is CC1=CCCC(C)=C1C#Cc1cccc(/N=N/c2c(C)[nH]n(CCCCO)c2=O)c1O.
What is the InChIKey of 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PDHKDPLTNLTHFW-OCEACIFDSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-8-6-9-17(2)20(16)13-12-19-10-7-11-21(23(19)30)25-26-22-18(3)27-28(24(22)31)14-4-5-15-29/h7-8,10-11,27,29-30H,4-6,9,14-15H2,1-3H3/b26-25+.
What are the key properties of 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one?
4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 420.51 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(2,6-dimethylcyclohexa-1,5-dien-1-yl)ethynyl]-2-hydroxyphenyl]diazenyl]-2-(4-hydroxybutyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136503899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).