cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium

C7H9N5O — CID 54584834

IUPACcyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium
SMILESCc1nn(C)c(C)c1/[N+]([O-])=N/C#N
InChIInChI=1S/C7H9N5O/c1-5-7(12(13)9-4-8)6(2)11(3)10-5/h1-3H3/b12-9-
InChIKeyXSUYKIBWCDGVCC-XFXZXTDPSA-N
MW179.18 g/mol
LogP1.11
Rot. Bonds1

About cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium

cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium (PubChem CID 54584834) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium.

Molecular Properties

Compound Namecyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium
PubChem CID54584834
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Namecyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium
SMILESCc1nn(C)c(C)c1/[N+]([O-])=N/C#N
InChIInChI=1S/C7H9N5O/c1-5-7(12(13)9-4-8)6(2)11(3)10-5/h1-3H3/b12-9-
InChIKeyXSUYKIBWCDGVCC-XFXZXTDPSA-N
XLogP1.11
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,5-trimethyl-1H-pyrazol-4-amine
CID 161603
1-ethyl-3,5-dimethyl-1H-pyrazol-4-amine
CID 1125228
1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
1H-Pyrazole, 4-(dimethylamino)-1,3,5-trimethyl-
CID 206692
1‐isopropyl‐3,5‐dimethyl‐4‐nitrosopyrazole (Substrate 9)
CID 2827603
1,3-dimethyl-4-nitro-1H-pyrazole-5-carbonitrile
CID 96507
4-Isocyanato-1,3,5-trimethyl-1H-pyrazole
CID 7164550
1,3,5-Trimethyl-4-nitrosopyrazole
CID 15669009
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
Pyrazole, 1-ethyl-4-dimethylamino-3,5-dimethyl-
CID 154882484
1-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772

Frequently Asked Questions

What is the IUPAC name of cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium?
The IUPAC name of cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium (CID 54584834) is cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium.
What is the SMILES notation for cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium?
The canonical SMILES for cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium is Cc1nn(C)c(C)c1/[N+]([O-])=N/C#N.
What is the InChIKey of cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium?
The InChIKey is XSUYKIBWCDGVCC-XFXZXTDPSA-N. The full InChI is InChI=1S/C7H9N5O/c1-5-7(12(13)9-4-8)6(2)11(3)10-5/h1-3H3/b12-9-.
What are the key properties of cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium?
cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium has a molecular weight of 179.18 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoimino-oxido-(1,3,5-trimethylpyrazol-4-yl)azanium is sourced from PubChem (CID 54584834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).