[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate

C15H11FN2O4 — CID 89134166

IUPAC[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate
SMILESCOc1cc(OC(=O)O)cc2c(-c3cccc(F)c3)n[nH]c12
InChIInChI=1S/C15H11FN2O4/c1-21-12-7-10(22-15(19)20)6-11-13(17-18-14(11)12)8-3-2-4-9(16)5-8/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyVFKSXBUIEUHBGX-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.43
Rot. Bonds3

About [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate

[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate (PubChem CID 89134166) has the molecular formula C15H11FN2O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate
PubChem CID89134166
Molecular FormulaC15H11FN2O4
Molecular Weight302.26 g/mol
Exact Mass302.07
IUPAC Name[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate
SMILESCOc1cc(OC(=O)O)cc2c(-c3cccc(F)c3)n[nH]c12
InChIInChI=1S/C15H11FN2O4/c1-21-12-7-10(22-15(19)20)6-11-13(17-18-14(11)12)8-3-2-4-9(16)5-8/h2-7H,1H3,(H,17,18)(H,19,20)
InChIKeyVFKSXBUIEUHBGX-UHFFFAOYSA-N
XLogP3.43
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate?
The IUPAC name of [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate (CID 89134166) is [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate?
The canonical SMILES for [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate is COc1cc(OC(=O)O)cc2c(-c3cccc(F)c3)n[nH]c12.
What is the InChIKey of [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate?
The InChIKey is VFKSXBUIEUHBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O4/c1-21-12-7-10(22-15(19)20)6-11-13(17-18-14(11)12)8-3-2-4-9(16)5-8/h2-7H,1H3,(H,17,18)(H,19,20).
What are the key properties of [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate?
[3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate has a molecular weight of 302.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-7-methoxy-1H-indazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 89134166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).