(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium

C7H2F3N9O7 — CID 157022026

IUPAC(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium
SMILESO=C(Nc1nonc1[N+]([O-])=Nn1cc([N+](=O)[O-])c([N+](=O)[O-])n1)C(F)(F)F
InChIInChI=1S/C7H2F3N9O7/c8-7(9,10)6(20)11-3-5(14-26-13-3)17(21)15-16-1-2(18(22)23)4(12-16)19(24)25/h1H,(H,11,13,20)
InChIKeyBSUXZPMBKLSFQM-UHFFFAOYSA-N
MW381.14 g/mol
LogP0.64
Rot. Bonds5

About (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium

(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium (PubChem CID 157022026) has the molecular formula C7H2F3N9O7 and a molecular weight of 381.14 g/mol. Its IUPAC name is (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium.

Molecular Properties

Compound Name(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium
PubChem CID157022026
Molecular FormulaC7H2F3N9O7
Molecular Weight381.14 g/mol
Exact Mass381.00
IUPAC Name(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium
SMILESO=C(Nc1nonc1[N+]([O-])=Nn1cc([N+](=O)[O-])c([N+](=O)[O-])n1)C(F)(F)F
InChIInChI=1S/C7H2F3N9O7/c8-7(9,10)6(20)11-3-5(14-26-13-3)17(21)15-16-1-2(18(22)23)4(12-16)19(24)25/h1H,(H,11,13,20)
InChIKeyBSUXZPMBKLSFQM-UHFFFAOYSA-N
XLogP0.64
TPSA210.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.14
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium?
The IUPAC name of (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium (CID 157022026) is (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium.
What is the SMILES notation for (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium?
The canonical SMILES for (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium is O=C(Nc1nonc1[N+]([O-])=Nn1cc([N+](=O)[O-])c([N+](=O)[O-])n1)C(F)(F)F.
What is the InChIKey of (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium?
The InChIKey is BSUXZPMBKLSFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N9O7/c8-7(9,10)6(20)11-3-5(14-26-13-3)17(21)15-16-1-2(18(22)23)4(12-16)19(24)25/h1H,(H,11,13,20).
What are the key properties of (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium?
(3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium has a molecular weight of 381.14 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitropyrazol-1-yl)imino-oxido-[4-[(2,2,2-trifluoroacetyl)amino]-1,2,5-oxadiazol-3-yl]azanium is sourced from PubChem (CID 157022026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).