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

C13H17F3N2O2 — CID 66874863

IUPACmethyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCOC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)12(17-18)13(14,15)16/h2-8H2,1H3
InChIKeyNSOMDJMEGTYEAE-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.73
Rot. Bonds4

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

methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (PubChem CID 66874863) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
PubChem CID66874863
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Namemethyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate
SMILESCOC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)12(17-18)13(14,15)16/h2-8H2,1H3
InChIKeyNSOMDJMEGTYEAE-UHFFFAOYSA-N
XLogP2.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate (CID 66874863) is methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is COC(=O)CCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
The InChIKey is NSOMDJMEGTYEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-20-11(19)7-4-8-18-10-6-3-2-5-9(10)12(17-18)13(14,15)16/h2-8H2,1H3.
What are the key properties of methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate?
methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate has a molecular weight of 290.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoate is sourced from PubChem (CID 66874863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).