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

C13H17F3N2O2 — CID 66874735

IUPAC2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESCC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-8(12(19)20)6-7-18-10-5-3-2-4-9(10)11(17-18)13(14,15)16/h8H,2-7H2,1H3,(H,19,20)
InChIKeyIRZKZMKDYUTUSR-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.89
Rot. Bonds4

About 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid

2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (PubChem CID 66874735) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
PubChem CID66874735
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESCC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O
InChIInChI=1S/C13H17F3N2O2/c1-8(12(19)20)6-7-18-10-5-3-2-4-9(10)11(17-18)13(14,15)16/h8H,2-7H2,1H3,(H,19,20)
InChIKeyIRZKZMKDYUTUSR-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (CID 66874735) is 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is CC(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The InChIKey is IRZKZMKDYUTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8(12(19)20)6-7-18-10-5-3-2-4-9(10)11(17-18)13(14,15)16/h8H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid has a molecular weight of 290.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is sourced from PubChem (CID 66874735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).