N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate

C12H10N6O3 — CID 85145611

IUPACN-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate
SMILESCc1nn(C)c(N=C([O-])c2ccc([N+](=O)[O-])cc2)c1[N+]#N
InChIInChI=1S/C12H10N6O3/c1-7-10(15-13)11(17(2)16-7)14-12(19)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3
InChIKeyOPUZWVOVLUSGJZ-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.56
Rot. Bonds3

About N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate

N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate (PubChem CID 85145611) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate.

Molecular Properties

Compound NameN-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate
PubChem CID85145611
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC NameN-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate
SMILESCc1nn(C)c(N=C([O-])c2ccc([N+](=O)[O-])cc2)c1[N+]#N
InChIInChI=1S/C12H10N6O3/c1-7-10(15-13)11(17(2)16-7)14-12(19)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3
InChIKeyOPUZWVOVLUSGJZ-UHFFFAOYSA-N
XLogP1.56
TPSA124.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

Benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
CID 91222541
4-[[(1,3-Dimethyl-4-nitropyrazol-5-yl)diazenyl]methyl]phenol
CID 91381674
3-[7-Methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320424
3-[1-(Diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320461
N,1,3-trimethyl-4-[(4-nitrophenyl)methylideneamino]pyrazol-5-amine
CID 26722866
1-methyl-3-(4-nitrophenyl)-1H-pyrazol-5-amine
CID 21724034
4-Isocyano-1-methyl-3-(4-nitrophenyl)pyrazol-5-amine
CID 58506766
3-[(1R)-7-methyl-3-(4-nitrophenyl)-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864873
3-[(1S)-1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864887
3-[(1R)-1-(diethylamino)-7-methyl-3-(4-nitrophenyl)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 11864888
[1,3-dimethyl-5-[(E)-(4-nitrophenyl)methylideneamino]pyrazol-4-yl]-(4-nitrophenyl)methanol
CID 21588495
3-(Methoxymethyl)-1-methyl-4-(4-nitrophenyl)pyrazol-5-amine
CID 28286140

Frequently Asked Questions

What is the IUPAC name of N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate?
The IUPAC name of N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate (CID 85145611) is N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate.
What is the SMILES notation for N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate?
The canonical SMILES for N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate is Cc1nn(C)c(N=C([O-])c2ccc([N+](=O)[O-])cc2)c1[N+]#N.
What is the InChIKey of N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate?
The InChIKey is OPUZWVOVLUSGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c1-7-10(15-13)11(17(2)16-7)14-12(19)8-3-5-9(6-4-8)18(20)21/h3-6H,1-2H3.
What are the key properties of N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate?
N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate has a molecular weight of 286.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-diazonio-1,3-dimethylpyrazol-5-yl)-4-nitrobenzenecarboximidate is sourced from PubChem (CID 85145611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).