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

C13H20F3N3O2 — CID 174909801

IUPACtert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESCCc1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-5-9-8-19(18-10(9)13(14,15)16)7-6-17-11(20)21-12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeySDSFIZHZVOEHMK-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 174909801) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID174909801
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
SMILESCCc1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-5-9-8-19(18-10(9)13(14,15)16)7-6-17-11(20)21-12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20)
InChIKeySDSFIZHZVOEHMK-UHFFFAOYSA-N
XLogP2.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.99
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-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate (CID 174909801) is tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is CCc1cn(CCNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is SDSFIZHZVOEHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-5-9-8-19(18-10(9)13(14,15)16)7-6-17-11(20)21-12(2,3)4/h8H,5-7H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 307.32 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 174909801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).