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

C13H20F3N3O3 — CID 169213476

IUPACtert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(O)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-8-6-17-19(7-12(4,5)21)9(8)13(14,15)16/h6,21H,7H2,1-5H3,(H,18,20)
InChIKeyJMYNWTOZDHXONK-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.02
Rot. Bonds3

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

tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 169213476) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID169213476
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCC(C)(O)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-8-6-17-19(7-12(4,5)21)9(8)13(14,15)16/h6,21H,7H2,1-5H3,(H,18,20)
InChIKeyJMYNWTOZDHXONK-UHFFFAOYSA-N
XLogP3.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-Butyl 4-amino-3-methyl-1H-pyrazole-1-carboxylate
CID 60027404
1-(4-amino-5-methyl-1H-pyrazol-1-yl)-2-methylpropan-2-ol
CID 69281505
tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
1-(4-amino-5-methyl-1H-pyrazol-1-yl)-2-methylpropan-2-ol dihydrochloride
CID 138040701
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
1-[4-Amino-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 90105558
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-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 129047148
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
Tert-butyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 135342070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 169213476) is tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is CC(C)(O)Cn1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is JMYNWTOZDHXONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-11(2,3)22-10(20)18-8-6-17-19(7-12(4,5)21)9(8)13(14,15)16/h6,21H,7H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 323.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 169213476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).