tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate

C16H18F3N3O2 — CID 123923640

IUPACtert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(n2cccn2)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)21-12-7-5-11(6-8-12)13(16(17,18)19)22-10-4-9-20-22/h4-10,13H,1-3H3,(H,21,23)
InChIKeyKVLZADKJZQJDTI-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate

tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate (PubChem CID 123923640) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate
PubChem CID123923640
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nametert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(n2cccn2)C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)21-12-7-5-11(6-8-12)13(16(17,18)19)22-10-4-9-20-22/h4-10,13H,1-3H3,(H,21,23)
InChIKeyKVLZADKJZQJDTI-UHFFFAOYSA-N
XLogP4.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 1244086
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 44589915
tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate
CID 53362595
propan-2-yl N-[2-(3-phenylpyrazol-1-yl)ethyl]carbamate
CID 155518798
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
3-(1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16026408
[(2R)-3-methyl-1-[5-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589740
[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589777
N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide
CID 166924888
US10689345, Example 194
CID 122598270
N-(2-ethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 8839359
N-(2-ethylphenyl)-3-pyrazol-1-ylpropanamide
CID 16026414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate (CID 123923640) is tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(n2cccn2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate?
The InChIKey is KVLZADKJZQJDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)21-12-7-5-11(6-8-12)13(16(17,18)19)22-10-4-9-20-22/h4-10,13H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate?
tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate has a molecular weight of 341.33 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,2,2-trifluoro-1-pyrazol-1-ylethyl)phenyl]carbamate is sourced from PubChem (CID 123923640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).