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

C18H13ClN4O3 — CID 11089943

IUPAC1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCC(OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)c1ccccc1
InChIInChI=1S/C18H13ClN4O3/c1-11(12-5-3-2-4-6-12)26-18(24)14-10-20-22-16-9-13(19)7-8-15(16)23(25)21-17(14)22/h2-11H,1H3
InChIKeyXYLGLGFZLQRDKD-UHFFFAOYSA-N
MW368.78 g/mol
LogP3.09
Rot. Bonds3

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

1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 11089943) has the molecular formula C18H13ClN4O3 and a molecular weight of 368.78 g/mol. Its IUPAC name is 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID11089943
Molecular FormulaC18H13ClN4O3
Molecular Weight368.78 g/mol
Exact Mass368.07
IUPAC Name1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCC(OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)c1ccccc1
InChIInChI=1S/C18H13ClN4O3/c1-11(12-5-3-2-4-6-12)26-18(24)14-10-20-22-16-9-13(19)7-8-15(16)23(25)21-17(14)22/h2-11H,1H3
InChIKeyXYLGLGFZLQRDKD-UHFFFAOYSA-N
XLogP3.09
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.09
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 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 11089943) is 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is CC(OC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)c1ccccc1.
What is the InChIKey of 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is XYLGLGFZLQRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O3/c1-11(12-5-3-2-4-6-12)26-18(24)14-10-20-22-16-9-13(19)7-8-15(16)23(25)21-17(14)22/h2-11H,1H3.
What are the key properties of 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 368.78 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 11089943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).