(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

C18H13ClN4O4 — CID 10407708

IUPAC(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCOc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C18H13ClN4O4/c1-26-16-5-3-2-4-11(16)10-27-18(24)13-9-20-22-15-8-12(19)6-7-14(15)23(25)21-17(13)22/h2-9H,10H2,1H3
InChIKeyMXWCGBYPRHHEPY-UHFFFAOYSA-N
MW384.78 g/mol
LogP2.53
Rot. Bonds4

About (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate

(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (PubChem CID 10407708) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
PubChem CID10407708
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate
SMILESCOc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12
InChIInChI=1S/C18H13ClN4O4/c1-26-16-5-3-2-4-11(16)10-27-18(24)13-9-20-22-15-8-12(19)6-7-14(15)23(25)21-17(13)22/h2-9H,10H2,1H3
InChIKeyMXWCGBYPRHHEPY-UHFFFAOYSA-N
XLogP2.53
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The IUPAC name of (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate (CID 10407708) is (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate.
What is the SMILES notation for (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The canonical SMILES for (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is COc1ccccc1COC(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12.
What is the InChIKey of (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
The InChIKey is MXWCGBYPRHHEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-26-16-5-3-2-4-11(16)10-27-18(24)13-9-20-22-15-8-12(19)6-7-14(15)23(25)21-17(13)22/h2-9H,10H2,1H3.
What are the key properties of (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate?
(2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate has a molecular weight of 384.78 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium-3-carboxylate is sourced from PubChem (CID 10407708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).