tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

C25H35FN4O3 — CID 123354386

IUPACtert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C=Cc1ccc(F)cc1
InChIInChI=1S/C25H35FN4O3/c1-25(2,3)33-24(31)27-14-15-29(4)17-20-18-30(23-7-5-6-16-32-23)28-22(20)13-10-19-8-11-21(26)12-9-19/h8-13,18,23H,5-7,14-17H2,1-4H3,(H,27,31)
InChIKeyJXJYQUWHOCVDJJ-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (PubChem CID 123354386) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
PubChem CID123354386
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Nametert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C=Cc1ccc(F)cc1
InChIInChI=1S/C25H35FN4O3/c1-25(2,3)33-24(31)27-14-15-29(4)17-20-18-30(23-7-5-6-16-32-23)28-22(20)13-10-19-8-11-21(26)12-9-19/h8-13,18,23H,5-7,14-17H2,1-4H3,(H,27,31)
InChIKeyJXJYQUWHOCVDJJ-UHFFFAOYSA-N
XLogP4.85
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate (CID 123354386) is tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C=Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
The InChIKey is JXJYQUWHOCVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O3/c1-25(2,3)33-24(31)27-14-15-29(4)17-20-18-30(23-7-5-6-16-32-23)28-22(20)13-10-19-8-11-21(26)12-9-19/h8-13,18,23H,5-7,14-17H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate has a molecular weight of 458.58 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[2-(4-fluorophenyl)ethenyl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]carbamate is sourced from PubChem (CID 123354386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).