4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one

C27H28N4O3 — CID 136934828

IUPAC4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)c1=O
InChIInChI=1S/C27H28N4O3/c1-5-34-25-9-7-6-8-24(25)28-29-26-18(4)30-31(27(26)33)22-14-21(15-23(32)16-22)20-12-10-19(11-13-20)17(2)3/h6-17,30,32H,5H2,1-4H3/b29-28+
InChIKeyRTOSEDHINQPOJJ-ZQHSETAFSA-N
MW456.55 g/mol
LogP6.78
Rot. Bonds7

About 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one

4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 136934828) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
PubChem CID136934828
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one
SMILESCCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)c1=O
InChIInChI=1S/C27H28N4O3/c1-5-34-25-9-7-6-8-24(25)28-29-26-18(4)30-31(27(26)33)22-14-21(15-23(32)16-22)20-12-10-19(11-13-20)17(2)3/h6-17,30,32H,5H2,1-4H3/b29-28+
InChIKeyRTOSEDHINQPOJJ-ZQHSETAFSA-N
XLogP6.78
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one (CID 136934828) is 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one is CCOc1ccccc1/N=N/c1c(C)[nH]n(-c2cc(O)cc(-c3ccc(C(C)C)cc3)c2)c1=O.
What is the InChIKey of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is RTOSEDHINQPOJJ-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-5-34-25-9-7-6-8-24(25)28-29-26-18(4)30-31(27(26)33)22-14-21(15-23(32)16-22)20-12-10-19(11-13-20)17(2)3/h6-17,30,32H,5H2,1-4H3/b29-28+.
What are the key properties of 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one?
4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 456.55 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)diazenyl]-2-[3-hydroxy-5-(4-propan-2-ylphenyl)phenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 136934828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).