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

C14H20F3N3O — CID 3136366

IUPACN-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)18-11(21)8-20-10-7-5-4-6-9(10)12(19-20)14(15,16)17/h4-8H2,1-3H3,(H,18,21)
InChIKeyYOEVWPSLFRVOKS-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.70
Rot. Bonds2

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

N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 3136366) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID3136366
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC NameN-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H20F3N3O/c1-13(2,3)18-11(21)8-20-10-7-5-4-6-9(10)12(19-20)14(15,16)17/h4-8H2,1-3H3,(H,18,21)
InChIKeyYOEVWPSLFRVOKS-UHFFFAOYSA-N
XLogP2.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 3136366) is N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is YOEVWPSLFRVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-13(2,3)18-11(21)8-20-10-7-5-4-6-9(10)12(19-20)14(15,16)17/h4-8H2,1-3H3,(H,18,21).
What are the key properties of N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 303.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 3136366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).