propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

C13H11ClN4O3 — CID 10935687

IUPACpropan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCC(C)OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C13H11ClN4O3/c1-7(2)21-13(19)9-6-15-17-11-5-8(14)3-4-10(11)18(20)16-12(9)17/h3-7H,1-2H3
InChIKeyWNDIDYSCZWXEJF-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.73
Rot. Bonds2

About propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 10935687) has the molecular formula C13H11ClN4O3 and a molecular weight of 306.71 g/mol. Its IUPAC name is propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID10935687
Molecular FormulaC13H11ClN4O3
Molecular Weight306.71 g/mol
Exact Mass306.05
IUPAC Namepropan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCC(C)OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C13H11ClN4O3/c1-7(2)21-13(19)9-6-15-17-11-5-8(14)3-4-10(11)18(20)16-12(9)17/h3-7H,1-2H3
InChIKeyWNDIDYSCZWXEJF-UHFFFAOYSA-N
XLogP1.73
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 10935687) is propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is CC(C)OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12.
What is the InChIKey of propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is WNDIDYSCZWXEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O3/c1-7(2)21-13(19)9-6-15-17-11-5-8(14)3-4-10(11)18(20)16-12(9)17/h3-7H,1-2H3.
What are the key properties of propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 306.71 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 10935687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).