ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate

C21H27F3N3O2+ — CID 70376525

IUPACethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=N[N+](c2cccc(C(F)(F)F)c2)(N2CCCC2)C2CCCCC12
InChIInChI=1S/C21H27F3N3O2/c1-2-29-20(28)19-17-10-3-4-11-18(17)27(25-19,26-12-5-6-13-26)16-9-7-8-15(14-16)21(22,23)24/h7-9,14,17-18H,2-6,10-13H2,1H3/q+1
InChIKeyBBSLFHUTRWWWMJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.51
Rot. Bonds4

About ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate

ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate (PubChem CID 70376525) has the molecular formula C21H27F3N3O2+ and a molecular weight of 410.46 g/mol. Its IUPAC name is ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
PubChem CID70376525
Molecular FormulaC21H27F3N3O2+
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Nameethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate
SMILESCCOC(=O)C1=N[N+](c2cccc(C(F)(F)F)c2)(N2CCCC2)C2CCCCC12
InChIInChI=1S/C21H27F3N3O2/c1-2-29-20(28)19-17-10-3-4-11-18(17)27(25-19,26-12-5-6-13-26)16-9-7-8-15(14-16)21(22,23)24/h7-9,14,17-18H,2-6,10-13H2,1H3/q+1
InChIKeyBBSLFHUTRWWWMJ-UHFFFAOYSA-N
XLogP4.51
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.51
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-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate (CID 70376525) is ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate is CCOC(=O)C1=N[N+](c2cccc(C(F)(F)F)c2)(N2CCCC2)C2CCCCC12.
What is the InChIKey of ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
The InChIKey is BBSLFHUTRWWWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N3O2/c1-2-29-20(28)19-17-10-3-4-11-18(17)27(25-19,26-12-5-6-13-26)16-9-7-8-15(14-16)21(22,23)24/h7-9,14,17-18H,2-6,10-13H2,1H3/q+1.
What are the key properties of ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate?
ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate has a molecular weight of 410.46 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroindazol-1-ium-3-carboxylate is sourced from PubChem (CID 70376525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).