5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one

C17H13N5O5 — CID 4293777

IUPAC5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H13N5O5/c1-10-16(17(23)21(20-10)11-5-3-2-4-6-11)19-18-12-7-14-15(27-9-26-14)8-13(12)22(24)25/h2-8,20H,9H2,1H3/b19-18+
InChIKeyCFPBPRDTODVWPH-VHEBQXMUSA-N
MW367.32 g/mol
LogP3.53
Rot. Bonds4

About 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 4293777) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID4293777
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C17H13N5O5/c1-10-16(17(23)21(20-10)11-5-3-2-4-6-11)19-18-12-7-14-15(27-9-26-14)8-13(12)22(24)25/h2-8,20H,9H2,1H3/b19-18+
InChIKeyCFPBPRDTODVWPH-VHEBQXMUSA-N
XLogP3.53
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3107535
sodium;chromium(3+);bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-methylsulfonyl-5-nitrophenolate)
CID 170842065
chromium(3+);4-[(2-hydroxy-5-nitrophenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate
CID 170839863
5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)diazenyl]-1H-pyrazol-3-one
CID 748787
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 948391
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
4-[(5-amino-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-3-nitrobenzoate
CID 135769253
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
sodium;chromium(3+);bis(5-(dimethylsulfamoyl)-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenolate)
CID 170840608
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one (CID 4293777) is 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is CFPBPRDTODVWPH-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-10-16(17(23)21(20-10)11-5-3-2-4-6-11)19-18-12-7-14-15(27-9-26-14)8-13(12)22(24)25/h2-8,20H,9H2,1H3/b19-18+.
What are the key properties of 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one?
5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 367.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)diazenyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 4293777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).