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

C16H10ClN5O3 — CID 11132021

IUPACpyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCc1ccncc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C16H10ClN5O3/c17-11-1-2-13-14(7-11)21-15(20-22(13)24)12(8-19-21)16(23)25-9-10-3-5-18-6-4-10/h1-8H,9H2
InChIKeyBMIKDIWICOAHJN-UHFFFAOYSA-N
MW355.74 g/mol
LogP1.92
Rot. Bonds3

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

pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 11132021) has the molecular formula C16H10ClN5O3 and a molecular weight of 355.74 g/mol. Its IUPAC name is pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Namepyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID11132021
Molecular FormulaC16H10ClN5O3
Molecular Weight355.74 g/mol
Exact Mass355.05
IUPAC Namepyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESO=C(OCc1ccncc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C16H10ClN5O3/c17-11-1-2-13-14(7-11)21-15(20-22(13)24)12(8-19-21)16(23)25-9-10-3-5-18-6-4-10/h1-8H,9H2
InChIKeyBMIKDIWICOAHJN-UHFFFAOYSA-N
XLogP1.92
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-Methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 10407708
Ethyl 8-chloro-5-oxido-pyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 484735
Thiophen-2-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 9928851
Thiophen-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 10904506
Propan-2-yl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 10935687
Thiophen-2-ylmethyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
CID 10936875
(2-Methoxyphenyl)methyl 8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-3-carboxylate
CID 10970647
1-Phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 11089943
Oxolan-3-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
CID 11727787
1-(8-Chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-yl)ethanone
CID 44450871
(8-Chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-yl)-pyridin-3-ylmethanone
CID 44451096
8-chloro-N-[1-(dimethylamino)ethylidene]-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxamide
CID 10544601

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 11132021) is pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is O=C(OCc1ccncc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12.
What is the InChIKey of pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is BMIKDIWICOAHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN5O3/c17-11-1-2-13-14(7-11)21-15(20-22(13)24)12(8-19-21)16(23)25-9-10-3-5-18-6-4-10/h1-8H,9H2.
What are the key properties of pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 355.74 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 11132021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).