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

C12H16F3N3O2 — CID 82593356

IUPAC3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESNCC1CCCc2c1c(C(F)(F)F)nn2CCC(=O)O
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11-10-7(6-16)2-1-3-8(10)18(17-11)5-4-9(19)20/h7H,1-6,16H2,(H,19,20)
InChIKeyVAESLIUVNYVXMW-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.76
Rot. Bonds4

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

3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 82593356) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID82593356
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESNCC1CCCc2c1c(C(F)(F)F)nn2CCC(=O)O
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)11-10-7(6-16)2-1-3-8(10)18(17-11)5-4-9(19)20/h7H,1-6,16H2,(H,19,20)
InChIKeyVAESLIUVNYVXMW-UHFFFAOYSA-N
XLogP1.76
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 82593356) is 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is NCC1CCCc2c1c(C(F)(F)F)nn2CCC(=O)O.
What is the InChIKey of 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is VAESLIUVNYVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)11-10-7(6-16)2-1-3-8(10)18(17-11)5-4-9(19)20/h7H,1-6,16H2,(H,19,20).
What are the key properties of 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 82593356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).