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

C12H15F3N2O2 — CID 25247665

IUPAC4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11-8-4-1-2-5-9(8)17(16-11)7-3-6-10(18)19/h1-7H2,(H,18,19)
InChIKeyJUNDPKHSUOPPPD-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.65
Rot. Bonds4

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

4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (PubChem CID 25247665) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
PubChem CID25247665
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H15F3N2O2/c13-12(14,15)11-8-4-1-2-5-9(8)17(16-11)7-3-6-10(18)19/h1-7H2,(H,18,19)
InChIKeyJUNDPKHSUOPPPD-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The IUPAC name of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid (CID 25247665) is 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is O=C(O)CCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
The InChIKey is JUNDPKHSUOPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c13-12(14,15)11-8-4-1-2-5-9(8)17(16-11)7-3-6-10(18)19/h1-7H2,(H,18,19).
What are the key properties of 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid?
4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]butanoic acid is sourced from PubChem (CID 25247665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).