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

C15H22F3N3O2 — CID 67203652

IUPACtert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)20(13(22)23)8-9-21-11-7-5-4-6-10(11)12(19-21)15(16,17)18/h4-9H2,1-3H3,(H,22,23)
InChIKeyKOCPLKMPKUBKHQ-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.56
Rot. Bonds3

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

tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid (PubChem CID 67203652) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid
PubChem CID67203652
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Nametert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O
InChIInChI=1S/C15H22F3N3O2/c1-14(2,3)20(13(22)23)8-9-21-11-7-5-4-6-10(11)12(19-21)15(16,17)18/h4-9H2,1-3H3,(H,22,23)
InChIKeyKOCPLKMPKUBKHQ-UHFFFAOYSA-N
XLogP3.56
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
CID 788039
1-(4-Methyl-piperidin-1-yl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-ethanone
CID 649781
N-isobutyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 798599
N-sec-Butyl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 3136365
1-(3,5-Dimethylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300272
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
2-(3-(difluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetic acid
CID 165740424
methyl ((1-cyclopentyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)carbamate
CID 71808381
1-(Azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 807834
N-cyclohexyl-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807836

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid (CID 67203652) is tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid is CC(C)(C)N(CCn1nc(C(F)(F)F)c2c1CCCC2)C(=O)O.
What is the InChIKey of tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid?
The InChIKey is KOCPLKMPKUBKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-14(2,3)20(13(22)23)8-9-21-11-7-5-4-6-10(11)12(19-21)15(16,17)18/h4-9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid?
tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid has a molecular weight of 333.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 67203652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).