[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid

C10H8AsN5O6 — CID 4685638

IUPAC[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid
SMILESCC1=C(/N=N/c2ccc([As](=O)(O)O)cc2[N+](=O)[O-])C(=O)N=N1
InChIInChI=1S/C10H8AsN5O6/c1-5-9(10(17)15-12-5)14-13-7-3-2-6(11(18,19)20)4-8(7)16(21)22/h2-4H,1H3,(H2,18,19,20)/b14-13+
InChIKeyQCJFQDAHPWAZDP-BUHFOSPRSA-N
MW369.13 g/mol
LogP0.46
Rot. Bonds4

About [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid

[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid (PubChem CID 4685638) has the molecular formula C10H8AsN5O6 and a molecular weight of 369.13 g/mol. Its IUPAC name is [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid.

Molecular Properties

Compound Name[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid
PubChem CID4685638
Molecular FormulaC10H8AsN5O6
Molecular Weight369.13 g/mol
Exact Mass368.97
IUPAC Name[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid
SMILESCC1=C(/N=N/c2ccc([As](=O)(O)O)cc2[N+](=O)[O-])C(=O)N=N1
InChIInChI=1S/C10H8AsN5O6/c1-5-9(10(17)15-12-5)14-13-7-3-2-6(11(18,19)20)4-8(7)16(21)22/h2-4H,1H3,(H2,18,19,20)/b14-13+
InChIKeyQCJFQDAHPWAZDP-BUHFOSPRSA-N
XLogP0.46
TPSA167.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.13
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-(dimethylamino)-3-nitrophenyl]arsonic acid
CID 131862031
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
3-hydroxy-5,5-dimethyl-2-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]cyclohex-2-en-1-one
CID 135411656
2-methyl-4-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]benzene-1,3-diol
CID 136746762
10-[(2,4-dinitrophenyl)diazenyl]anthracen-9-ol
CID 136691071
(5-methoxy-2,4-dimethylphenyl)-(4-methyl-2-nitrophenyl)diazene
CID 171057593
2,4-ditert-butyl-6-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]phenol
CID 135804131
3-[(2,4-dinitrophenyl)diazenyl]-4,7-dimethyl-1H-indol-2-ol
CID 171982731
2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]aniline
CID 18987570
methyl-(2-methyl-3-nitrophenyl)diazene
CID 59633814
4-[(4-chloro-2-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135554972
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid?
The IUPAC name of [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid (CID 4685638) is [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid.
What is the SMILES notation for [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid?
The canonical SMILES for [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid is CC1=C(/N=N/c2ccc([As](=O)(O)O)cc2[N+](=O)[O-])C(=O)N=N1.
What is the InChIKey of [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid?
The InChIKey is QCJFQDAHPWAZDP-BUHFOSPRSA-N. The full InChI is InChI=1S/C10H8AsN5O6/c1-5-9(10(17)15-12-5)14-13-7-3-2-6(11(18,19)20)4-8(7)16(21)22/h2-4H,1H3,(H2,18,19,20)/b14-13+.
What are the key properties of [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid?
[4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid has a molecular weight of 369.13 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methyl-5-oxopyrazol-4-yl)diazenyl]-3-nitrophenyl]arsonic acid is sourced from PubChem (CID 4685638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).