ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate

C20H27FN3O2+ — CID 70376533

IUPACethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=N[N+](c2ccc(F)cc2)(N2CCCC2)C2CCCCC12
InChIInChI=1S/C20H27FN3O2/c1-2-26-20(25)19-17-7-3-4-8-18(17)24(22-19,23-13-5-6-14-23)16-11-9-15(21)10-12-16/h9-12,17-18H,2-8,13-14H2,1H3/q+1
InChIKeyCLEJBORQSLYJKG-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.64
Rot. Bonds4

About ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate

ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate (PubChem CID 70376533) has the molecular formula C20H27FN3O2+ and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
PubChem CID70376533
Molecular FormulaC20H27FN3O2+
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Nameethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=N[N+](c2ccc(F)cc2)(N2CCCC2)C2CCCCC12
InChIInChI=1S/C20H27FN3O2/c1-2-26-20(25)19-17-7-3-4-8-18(17)24(22-19,23-13-5-6-14-23)16-11-9-15(21)10-12-16/h9-12,17-18H,2-8,13-14H2,1H3/q+1
InChIKeyCLEJBORQSLYJKG-UHFFFAOYSA-N
XLogP3.64
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate (CID 70376533) is ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate is CCOC(=O)C1=N[N+](c2ccc(F)cc2)(N2CCCC2)C2CCCCC12.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The InChIKey is CLEJBORQSLYJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN3O2/c1-2-26-20(25)19-17-7-3-4-8-18(17)24(22-19,23-13-5-6-14-23)16-11-9-15(21)10-12-16/h9-12,17-18H,2-8,13-14H2,1H3/q+1.
What are the key properties of ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-1-pyrrolidin-1-yl-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate is sourced from PubChem (CID 70376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).