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

C13H20F3N3O3 — CID 170169811

IUPACtert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCOCC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-8(7-21-5)19-10(13(14,15)16)9(6-17-19)18-11(20)22-12(2,3)4/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyHCJQBMZXLWICMU-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.46
Rot. Bonds4

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

tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 170169811) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID170169811
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCOCC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-8(7-21-5)19-10(13(14,15)16)9(6-17-19)18-11(20)22-12(2,3)4/h6,8H,7H2,1-5H3,(H,18,20)
InChIKeyHCJQBMZXLWICMU-UHFFFAOYSA-N
XLogP3.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 170169811) is tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is COCC(C)n1ncc(NC(=O)OC(C)(C)C)c1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is HCJQBMZXLWICMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-8(7-21-5)19-10(13(14,15)16)9(6-17-19)18-11(20)22-12(2,3)4/h6,8H,7H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 323.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 170169811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).