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

C14H19F3N2O2 — CID 66874892

IUPACmethyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-21-12(20)8-4-5-9-19-11-7-3-2-6-10(11)13(18-19)14(15,16)17/h2-9H2,1H3
InChIKeyYTOOWGPQHAZNER-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.12
Rot. Bonds5

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

methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate (PubChem CID 66874892) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate
PubChem CID66874892
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Namemethyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate
SMILESCOC(=O)CCCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H19F3N2O2/c1-21-12(20)8-4-5-9-19-11-7-3-2-6-10(11)13(18-19)14(15,16)17/h2-9H2,1H3
InChIKeyYTOOWGPQHAZNER-UHFFFAOYSA-N
XLogP3.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.12
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 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate?
The IUPAC name of methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate (CID 66874892) is methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate?
The canonical SMILES for methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate is COC(=O)CCCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate?
The InChIKey is YTOOWGPQHAZNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-21-12(20)8-4-5-9-19-11-7-3-2-6-10(11)13(18-19)14(15,16)17/h2-9H2,1H3.
What are the key properties of methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate?
methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate has a molecular weight of 304.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoate is sourced from PubChem (CID 66874892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).