tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate

C13H20F3N3O2 — CID 167052908

IUPACtert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(CCCC(F)(F)F)c1
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)17-7-10-8-18-19(9-10)6-4-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,20)
InChIKeyAFVSNWZZBNMFSZ-UHFFFAOYSA-N
MW307.32 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate (PubChem CID 167052908) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate
PubChem CID167052908
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Nametert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnn(CCCC(F)(F)F)c1
InChIInChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)17-7-10-8-18-19(9-10)6-4-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,20)
InChIKeyAFVSNWZZBNMFSZ-UHFFFAOYSA-N
XLogP3.25
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate (CID 167052908) is tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnn(CCCC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate?
The InChIKey is AFVSNWZZBNMFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-12(2,3)21-11(20)17-7-10-8-18-19(9-10)6-4-5-13(14,15)16/h8-9H,4-7H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate has a molecular weight of 307.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 167052908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).