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

C22H22F3N3O2 — CID 123167102

IUPACtert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(c2ccccc2)(n2cccn2)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-20(2,3)30-19(29)27-18-12-10-17(11-13-18)21(22(23,24)25,28-15-7-14-26-28)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,27,29)
InChIKeyJSPCURICASSBLW-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.58
Rot. Bonds4

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

tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate (PubChem CID 123167102) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate
PubChem CID123167102
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Nametert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(c2ccccc2)(n2cccn2)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-20(2,3)30-19(29)27-18-12-10-17(11-13-18)21(22(23,24)25,28-15-7-14-26-28)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,27,29)
InChIKeyJSPCURICASSBLW-UHFFFAOYSA-N
XLogP5.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 44589915
N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 122196544
tert-butyl N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]carbamate
CID 46916304
Ethyl 2-[3-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135371771
Ethyl 2-[5-methyl-4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372204
Ethyl 2-[4-[2-[4-(trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetate
CID 135372388
2-[4-[2-[4-(Trifluoromethyl)anilino]phenyl]pyrazol-1-yl]acetic acid
CID 135372578
[(2R)-3-methyl-1-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589777
tert-butyl N-[4-[1-[(2S)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]phenyl]carbamate
CID 162653113
propan-2-yl N-[[4-[(1-tert-butylpyrazol-4-yl)methylamino]phenyl]methyl]carbamate
CID 75385482
Tert-butyl N-[4-(1H-pyrazol-3-YL)phenyl]carbamate
CID 45106171
N-[[(5S)-3-[4-(1-benzylpyrazol-4-yl)-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide
CID 476942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate (CID 123167102) is tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(c2ccccc2)(n2cccn2)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate?
The InChIKey is JSPCURICASSBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-20(2,3)30-19(29)27-18-12-10-17(11-13-18)21(22(23,24)25,28-15-7-14-26-28)16-8-5-4-6-9-16/h4-15H,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate?
tert-butyl N-[4-(2,2,2-trifluoro-1-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate has a molecular weight of 417.43 g/mol, XLogP of 5.58, 4 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-phenyl-1-pyrazol-1-ylethyl)phenyl]carbamate is sourced from PubChem (CID 123167102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).