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

C17H12N5O5- — CID 135789084

IUPAC3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H13N5O5/c1-10-15(19-18-12-4-2-3-11(9-12)17(24)25)16(23)21(20-10)13-5-7-14(8-6-13)22(26)27/h2-9,20H,1H3,(H,24,25)/p-1/b19-18+
InChIKeyHAFDEMVPRIWLPS-VHEBQXMUSA-M
MW366.31 g/mol
LogP2.16
Rot. Bonds5

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

3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate (PubChem CID 135789084) has the molecular formula C17H12N5O5- and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate.

Molecular Properties

Compound Name3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
PubChem CID135789084
Molecular FormulaC17H12N5O5-
Molecular Weight366.31 g/mol
Exact Mass366.08
IUPAC Name3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate
SMILESCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1cccc(C(=O)[O-])c1
InChIInChI=1S/C17H13N5O5/c1-10-15(19-18-12-4-2-3-11(9-12)17(24)25)16(23)21(20-10)13-5-7-14(8-6-13)22(26)27/h2-9,20H,1H3,(H,24,25)/p-1/b19-18+
InChIKeyHAFDEMVPRIWLPS-VHEBQXMUSA-M
XLogP2.16
TPSA145.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 52.16
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'}

Analyze 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzonitrile
CID 3109451
2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-nitrobenzoic acid
CID 542327
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136857488
trimethyl-[3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]azanium
CID 135800784
2-(4-nitrophenyl)-5-phenyl-4-phenyldiazenyl-1H-pyrazol-3-one
CID 3109396
2-(4-methoxy-6-methylpyrimidin-2-yl)-5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-one
CID 136864938
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
5-methyl-4-[(4-nitrophenyl)diazenyl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
CID 3939931
hydron;iron;tris(2-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]-4-nitrophenolate)
CID 163360267
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-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
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 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?
The IUPAC name of 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate (CID 135789084) is 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate.
What is the SMILES notation for 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?
The canonical SMILES for 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate is Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/N=N/c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?
The InChIKey is HAFDEMVPRIWLPS-VHEBQXMUSA-M. The full InChI is InChI=1S/C17H13N5O5/c1-10-15(19-18-12-4-2-3-11(9-12)17(24)25)16(23)21(20-10)13-5-7-14(8-6-13)22(26)27/h2-9,20H,1H3,(H,24,25)/p-1/b19-18+.
What are the key properties of 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate?
3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate has a molecular weight of 366.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]benzoate is sourced from PubChem (CID 135789084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).