tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate

C14H25BrN4O2 — CID 162438314

IUPACtert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1c(Br)cnn1C
InChIInChI=1S/C14H25BrN4O2/c1-14(2,3)21-13(20)18(5)8-7-17(4)10-12-11(15)9-16-19(12)6/h9H,7-8,10H2,1-6H3
InChIKeyNQZVUSHESTZOTO-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 162438314) has the molecular formula C14H25BrN4O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID162438314
Molecular FormulaC14H25BrN4O2
Molecular Weight361.28 g/mol
Exact Mass360.12
IUPAC Nametert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1c(Br)cnn1C
InChIInChI=1S/C14H25BrN4O2/c1-14(2,3)21-13(20)18(5)8-7-17(4)10-12-11(15)9-16-19(12)6/h9H,7-8,10H2,1-6H3
InChIKeyNQZVUSHESTZOTO-UHFFFAOYSA-N
XLogP2.48
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate (CID 162438314) is tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1c(Br)cnn1C.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is NQZVUSHESTZOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4O2/c1-14(2,3)21-13(20)18(5)8-7-17(4)10-12-11(15)9-16-19(12)6/h9H,7-8,10H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 361.28 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162438314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).