prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

C20H18N4O3 — CID 135719014

IUPACprop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESC=CCOC(=O)c1ccccc1/N=N/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N4O3/c1-3-13-27-20(26)16-11-7-8-12-17(16)21-22-18-14(2)23-24(19(18)25)15-9-5-4-6-10-15/h3-12,23H,1,13H2,2H3/b22-21+
InChIKeyPUGBDLSCAYBDHK-QURGRASLSA-N
MW362.39 g/mol
LogP4.23
Rot. Bonds6

About prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate

prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 135719014) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID135719014
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameprop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESC=CCOC(=O)c1ccccc1/N=N/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C20H18N4O3/c1-3-13-27-20(26)16-11-7-8-12-17(16)21-22-18-14(2)23-24(19(18)25)15-9-5-4-6-10-15/h3-12,23H,1,13H2,2H3/b22-21+
InChIKeyPUGBDLSCAYBDHK-QURGRASLSA-N
XLogP4.23
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
4-[(2-tert-butylphenyl)diazenyl]-5-methyl-2-(4-prop-2-enylphenyl)-1H-pyrazol-3-one
CID 135719012
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3107535
[4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl] pentanoate
CID 135597731
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 948391

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate (CID 135719014) is prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is C=CCOC(=O)c1ccccc1/N=N/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is PUGBDLSCAYBDHK-QURGRASLSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-13-27-20(26)16-11-7-8-12-17(16)21-22-18-14(2)23-24(19(18)25)15-9-5-4-6-10-15/h3-12,23H,1,13H2,2H3/b22-21+.
What are the key properties of prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate?
prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 362.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 135719014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).