8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium

C14H15N7O3 — CID 25110693

IUPAC8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILESCN1CCN(c2ccc3c(c2)n2ncc([N+](=O)[O-])c2n[n+]3[O-])CC1
InChIInChI=1S/C14H15N7O3/c1-17-4-6-18(7-5-17)10-2-3-11-12(8-10)19-14(16-20(11)22)13(9-15-19)21(23)24/h2-3,8-9H,4-7H2,1H3
InChIKeyZFHNGEAXMXWKHV-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.18
Rot. Bonds2

About 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium

8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (PubChem CID 25110693) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.

Molecular Properties

Compound Name8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
PubChem CID25110693
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium
SMILESCN1CCN(c2ccc3c(c2)n2ncc([N+](=O)[O-])c2n[n+]3[O-])CC1
InChIInChI=1S/C14H15N7O3/c1-17-4-6-18(7-5-17)10-2-3-11-12(8-10)19-14(16-20(11)22)13(9-15-19)21(23)24/h2-3,8-9H,4-7H2,1H3
InChIKeyZFHNGEAXMXWKHV-UHFFFAOYSA-N
XLogP0.18
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The IUPAC name of 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium (CID 25110693) is 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium.
What is the SMILES notation for 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The canonical SMILES for 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is CN1CCN(c2ccc3c(c2)n2ncc([N+](=O)[O-])c2n[n+]3[O-])CC1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
The InChIKey is ZFHNGEAXMXWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c1-17-4-6-18(7-5-17)10-2-3-11-12(8-10)19-14(16-20(11)22)13(9-15-19)21(23)24/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium?
8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium has a molecular weight of 329.32 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-1-yl)-3-nitro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium is sourced from PubChem (CID 25110693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).