methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate

C21H23F3N2O2 — CID 54364183

IUPACmethyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C21H23F3N2O2/c1-28-20(27)13-4-2-3-11-18-17-10-5-6-12-19(17)26(25-18)16-9-7-8-15(14-16)21(22,23)24/h3,7-9,11,14H,2,4-6,10,12-13H2,1H3
InChIKeyUOPIZPCVBUAXBA-UHFFFAOYSA-N
MW392.42 g/mol
LogP5.13
Rot. Bonds6

About methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate

methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate (PubChem CID 54364183) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate.

Molecular Properties

Compound Namemethyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
PubChem CID54364183
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Namemethyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
SMILESCOC(=O)CCCC=Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C21H23F3N2O2/c1-28-20(27)13-4-2-3-11-18-17-10-5-6-12-19(17)26(25-18)16-9-7-8-15(14-16)21(22,23)24/h3,7-9,11,14H,2,4-6,10,12-13H2,1H3
InChIKeyUOPIZPCVBUAXBA-UHFFFAOYSA-N
XLogP5.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate?
The IUPAC name of methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate (CID 54364183) is methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate.
What is the SMILES notation for methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate?
The canonical SMILES for methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate is COC(=O)CCCC=Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1CCCC2.
What is the InChIKey of methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate?
The InChIKey is UOPIZPCVBUAXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2/c1-28-20(27)13-4-2-3-11-18-17-10-5-6-12-19(17)26(25-18)16-9-7-8-15(14-16)21(22,23)24/h3,7-9,11,14H,2,4-6,10,12-13H2,1H3.
What are the key properties of methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate?
methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate has a molecular weight of 392.42 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate is sourced from PubChem (CID 54364183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).