2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine

C13H26BrN5S — CID 105226390

IUPAC2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(CSC(C)(C)C)NN
InChIInChI=1S/C13H26BrN5S/c1-13(2,3)20-9-11(17-15)12-10(14)8-16-19(12)7-6-18(4)5/h8,11,17H,6-7,9,15H2,1-5H3
InChIKeyIBSXITAJBVQIPI-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.24
Rot. Bonds7

About 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 105226390) has the molecular formula C13H26BrN5S and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID105226390
Molecular FormulaC13H26BrN5S
Molecular Weight364.36 g/mol
Exact Mass363.11
IUPAC Name2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1ncc(Br)c1C(CSC(C)(C)C)NN
InChIInChI=1S/C13H26BrN5S/c1-13(2,3)20-9-11(17-15)12-10(14)8-16-19(12)7-6-18(4)5/h8,11,17H,6-7,9,15H2,1-5H3
InChIKeyIBSXITAJBVQIPI-UHFFFAOYSA-N
XLogP2.24
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226609
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
CID 114653804
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 114656523
2-[4-bromo-5-[3-(furan-2-yl)-1-hydrazinylpropyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105336492
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 114656621
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661716
2-[5-(2-ethylsulfanyl-1-hydrazinylethyl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 105225559
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
2-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-hydrazinylmethyl]aniline
CID 105223775

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 105226390) is 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1ncc(Br)c1C(CSC(C)(C)C)NN.
What is the InChIKey of 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is IBSXITAJBVQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrN5S/c1-13(2,3)20-9-11(17-15)12-10(14)8-16-19(12)7-6-18(4)5/h8,11,17H,6-7,9,15H2,1-5H3.
What are the key properties of 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 364.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(2-tert-butylsulfanyl-1-hydrazinylethyl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 105226390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).