5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate

C16H20N6O4 — CID 1424223

IUPAC5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[NH+](CC)c1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)c([O-])c1
InChIInChI=1S/C16H20N6O4/c1-3-20(4-2)13-6-5-12(15(23)7-13)8-17-19-16(24)11-21-10-14(9-18-21)22(25)26/h5-10,23H,3-4,11H2,1-2H3,(H,19,24)
InChIKeyROGAABCCQYDIPC-UHFFFAOYSA-N
MW360.37 g/mol
LogP-0.43
Rot. Bonds8

About 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate

5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 1424223) has the molecular formula C16H20N6O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate
PubChem CID1424223
Molecular FormulaC16H20N6O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate
SMILESCC[NH+](CC)c1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)c([O-])c1
InChIInChI=1S/C16H20N6O4/c1-3-20(4-2)13-6-5-12(15(23)7-13)8-17-19-16(24)11-21-10-14(9-18-21)22(25)26/h5-10,23H,3-4,11H2,1-2H3,(H,19,24)
InChIKeyROGAABCCQYDIPC-UHFFFAOYSA-N
XLogP-0.43
TPSA129.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 135688321
N-[(E)-(4-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 19660269
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 6208748
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395
5-(diethylazaniumyl)-2-[[[2-(3,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenolate
CID 1392211
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
2-[[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-5-(diethylazaniumyl)phenolate
CID 3559105

Frequently Asked Questions

What is the IUPAC name of 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate (CID 1424223) is 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate is CC[NH+](CC)c1ccc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)c([O-])c1.
What is the InChIKey of 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is ROGAABCCQYDIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4/c1-3-20(4-2)13-6-5-12(15(23)7-13)8-17-19-16(24)11-21-10-14(9-18-21)22(25)26/h5-10,23H,3-4,11H2,1-2H3,(H,19,24).
What are the key properties of 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate?
5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 360.37 g/mol, XLogP of -0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylazaniumyl)-2-[[[2-(4-nitropyrazol-1-yl)acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 1424223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).