5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid

C13H17F3N2O2 — CID 66874623

IUPAC5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-1-2-6-10(9)18(17-12)8-4-3-7-11(19)20/h1-8H2,(H,19,20)
InChIKeyORAHCBJDFCKZSB-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.04
Rot. Bonds5

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

5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid (PubChem CID 66874623) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid
PubChem CID66874623
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid
SMILESO=C(O)CCCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-1-2-6-10(9)18(17-12)8-4-3-7-11(19)20/h1-8H2,(H,19,20)
InChIKeyORAHCBJDFCKZSB-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid?
The IUPAC name of 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid (CID 66874623) is 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid is O=C(O)CCCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid?
The InChIKey is ORAHCBJDFCKZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-1-2-6-10(9)18(17-12)8-4-3-7-11(19)20/h1-8H2,(H,19,20).
What are the key properties of 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid?
5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentanoic acid is sourced from PubChem (CID 66874623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).