8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide

C14H13ClN6O2 — CID 10544601

IUPAC8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide
SMILESC/C(=N\C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)N(C)C
InChIInChI=1S/C14H13ClN6O2/c1-8(19(2)3)17-14(22)10-7-16-20-12-6-9(15)4-5-11(12)21(23)18-13(10)20/h4-7H,1-3H3/b17-8+
InChIKeyVNRPSAFCLFGVHM-CAOOACKPSA-N
MW332.75 g/mol
LogP1.29
Rot. Bonds1

About 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide

8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide (PubChem CID 10544601) has the molecular formula C14H13ClN6O2 and a molecular weight of 332.75 g/mol. Its IUPAC name is 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide
PubChem CID10544601
Molecular FormulaC14H13ClN6O2
Molecular Weight332.75 g/mol
Exact Mass332.08
IUPAC Name8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide
SMILESC/C(=N\C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)N(C)C
InChIInChI=1S/C14H13ClN6O2/c1-8(19(2)3)17-14(22)10-7-16-20-12-6-9(15)4-5-11(12)21(23)18-13(10)20/h4-7H,1-3H3/b17-8+
InChIKeyVNRPSAFCLFGVHM-CAOOACKPSA-N
XLogP1.29
TPSA89.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.75
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide?
The IUPAC name of 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide (CID 10544601) is 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide.
What is the SMILES notation for 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide?
The canonical SMILES for 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide is C/C(=N\C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)N(C)C.
What is the InChIKey of 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide?
The InChIKey is VNRPSAFCLFGVHM-CAOOACKPSA-N. The full InChI is InChI=1S/C14H13ClN6O2/c1-8(19(2)3)17-14(22)10-7-16-20-12-6-9(15)4-5-11(12)21(23)18-13(10)20/h4-7H,1-3H3/b17-8+.
What are the key properties of 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide?
8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide has a molecular weight of 332.75 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide is sourced from PubChem (CID 10544601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).