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

C12H18F3N3O2 — CID 86628156

IUPACtert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCn1cc(C(F)(F)F)c(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)16-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyAJZHTOBLNNKINY-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.51
Rot. Bonds3

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

tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate (PubChem CID 86628156) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate
PubChem CID86628156
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Nametert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCn1cc(C(F)(F)F)c(CCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)16-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19)
InChIKeyAJZHTOBLNNKINY-UHFFFAOYSA-N
XLogP2.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate (CID 86628156) is tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate is Cn1cc(C(F)(F)F)c(CCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The InChIKey is AJZHTOBLNNKINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-11(2,3)20-10(19)16-6-5-9-8(12(13,14)15)7-18(4)17-9/h7H,5-6H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate has a molecular weight of 293.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 86628156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).