tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

C13H18F3N3O3 — CID 149197913

IUPACtert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(=O)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-8(20)9-7-19(18-10(9)13(14,15)16)6-5-17-11(21)22-12(2,3)4/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyXECSOQYVXFETOG-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 149197913) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID149197913
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Nametert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESCC(=O)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H18F3N3O3/c1-8(20)9-7-19(18-10(9)13(14,15)16)6-5-17-11(21)22-12(2,3)4/h7H,5-6H2,1-4H3,(H,17,21)
InChIKeyXECSOQYVXFETOG-UHFFFAOYSA-N
XLogP2.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (CID 149197913) is tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is CC(=O)c1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is XECSOQYVXFETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-8(20)9-7-19(18-10(9)13(14,15)16)6-5-17-11(21)22-12(2,3)4/h7H,5-6H2,1-4H3,(H,17,21).
What are the key properties of tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 321.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-acetyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 149197913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).