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

C15H22F3N3O2 — CID 86653501

IUPACtert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)19-8-9-21-11-7-5-4-6-10(11)12(20-21)15(16,17)18/h4-9H2,1-3H3,(H,19,22)
InChIKeyJHOZXWFBIHSAEP-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.31
Rot. Bonds3

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

tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (PubChem CID 86653501) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
PubChem CID86653501
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)19-8-9-21-11-7-5-4-6-10(11)12(20-21)15(16,17)18/h4-9H2,1-3H3,(H,19,22)
InChIKeyJHOZXWFBIHSAEP-UHFFFAOYSA-N
XLogP3.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(Trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 788042
N-isobutyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 798599
N-Cyclopentyl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 650832
N-sec-Butyl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 3136365
N-propyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 2056737
N-(tert-butyl)-2-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)]acetamid e
CID 3136366
methyl (2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)carbamate
CID 72718555
methyl 2-(7-(3-(2,2,12,12-tetramethyl-4,10-dioxo-3,11-dioxa-5,9-diazatridecan-7-yl)ureido)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetate
CID 168300035
methyl ((1-cyclopentyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)carbamate
CID 71808381
N-cyclohexyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807829
N-isopropyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807840
N-(2-methoxyethyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 3136364

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (CID 86653501) is tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The InChIKey is JHOZXWFBIHSAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)23-13(22)19-8-9-21-11-7-5-4-6-10(11)12(20-21)15(16,17)18/h4-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate has a molecular weight of 333.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 86653501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).