tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

C14H22F3N3O2 — CID 169213502

IUPACtert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H22F3N3O2/c1-12(2,3)8-20-10(14(15,16)17)9(7-18-20)19-11(21)22-13(4,5)6/h7H,8H2,1-6H3,(H,19,21)
InChIKeyKXEBQVKRMRPVKF-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.30
Rot. Bonds2

About tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169213502) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169213502
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Nametert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(C)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C14H22F3N3O2/c1-12(2,3)8-20-10(14(15,16)17)9(7-18-20)19-11(21)22-13(4,5)6/h7H,8H2,1-6H3,(H,19,21)
InChIKeyKXEBQVKRMRPVKF-UHFFFAOYSA-N
XLogP4.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 4-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 60027404
tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl N-(5-ethynyl-1-methyl-1H-pyrazol-4-yl)carbamate
CID 155820579
methyl (2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 71807998
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
1-[4-Amino-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 90105558
tert-Butyl (1-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 99982837
Tert-butyl 3-(4-amino-5-methylpyrazol-1-yl)-4,4-difluoropiperidine-1-carboxylate
CID 118288973
1-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 118365555
tert-butyl N-(5-fluoro-1-methylpyrazol-4-yl)carbamate
CID 124110225
tert-butyl N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 129047148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 169213502) is tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(C)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is KXEBQVKRMRPVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-12(2,3)8-20-10(14(15,16)17)9(7-18-20)19-11(21)22-13(4,5)6/h7H,8H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 321.34 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169213502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).