4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one

C23H26N4O — CID 135719012

IUPAC4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one
SMILESC=CCc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C23H26N4O/c1-6-9-17-12-14-18(15-13-17)27-22(28)21(16(2)26-27)25-24-20-11-8-7-10-19(20)23(3,4)5/h6-8,10-15,26H,1,9H2,2-5H3/b25-24+
InChIKeyQHCMDFIEXCTLJM-OCOZRVBESA-N
MW374.49 g/mol
LogP5.92
Rot. Bonds5

About 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one

4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one (PubChem CID 135719012) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one
PubChem CID135719012
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one
SMILESC=CCc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C(C)(C)C)c2=O)cc1
InChIInChI=1S/C23H26N4O/c1-6-9-17-12-14-18(15-13-17)27-22(28)21(16(2)26-27)25-24-20-11-8-7-10-19(20)23(3,4)5/h6-8,10-15,26H,1,9H2,2-5H3/b25-24+
InChIKeyQHCMDFIEXCTLJM-OCOZRVBESA-N
XLogP5.92
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one (CID 135719012) is 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one is C=CCc1ccc(-n2[nH]c(C)c(/N=N/c3ccccc3C(C)(C)C)c2=O)cc1.
What is the InChIKey of 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one?
The InChIKey is QHCMDFIEXCTLJM-OCOZRVBESA-N. The full InChI is InChI=1S/C23H26N4O/c1-6-9-17-12-14-18(15-13-17)27-22(28)21(16(2)26-27)25-24-20-11-8-7-10-19(20)23(3,4)5/h6-8,10-15,26H,1,9H2,2-5H3/b25-24+.
What are the key properties of 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one?
4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one has a molecular weight of 374.49 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135719012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).