N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide

C12H16F3N3O — CID 90614746

IUPACN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H16F3N3O/c1-8(19)16-6-7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyWEKRXWPPVPVIHP-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.92
Rot. Bonds3

About N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide

N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide (PubChem CID 90614746) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
PubChem CID90614746
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H16F3N3O/c1-8(19)16-6-7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyWEKRXWPPVPVIHP-UHFFFAOYSA-N
XLogP1.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide (CID 90614746) is N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide is CC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
The InChIKey is WEKRXWPPVPVIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8(19)16-6-7-18-10-5-3-2-4-9(10)11(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19).
What are the key properties of N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide?
N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide has a molecular weight of 275.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 90614746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).