2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

C13H23BrN4O2S — CID 114659429

IUPAC2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23BrN4O2S/c1-15-12(10-4-7-21(19,20)9-10)13-11(14)8-16-18(13)6-5-17(2)3/h8,10,12,15H,4-7,9H2,1-3H3
InChIKeyLZWIXGQMOIWGQO-UHFFFAOYSA-N
MW379.32 g/mol
LogP0.90
Rot. Bonds6

About 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114659429) has the molecular formula C13H23BrN4O2S and a molecular weight of 379.32 g/mol. Its IUPAC name is 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114659429
Molecular FormulaC13H23BrN4O2S
Molecular Weight379.32 g/mol
Exact Mass378.07
IUPAC Name2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23BrN4O2S/c1-15-12(10-4-7-21(19,20)9-10)13-11(14)8-16-18(13)6-5-17(2)3/h8,10,12,15H,4-7,9H2,1-3H3
InChIKeyLZWIXGQMOIWGQO-UHFFFAOYSA-N
XLogP0.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine with MolForge

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]hydrazine
CID 105258995
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 114659442
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105127227
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105041124
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1,1-dioxothian-2-yl)methanol
CID 115834953
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 114655664
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115336746

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine (CID 114659429) is 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is CNC(c1c(Br)cnn1CCN(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is LZWIXGQMOIWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O2S/c1-15-12(10-4-7-21(19,20)9-10)13-11(14)8-16-18(13)6-5-17(2)3/h8,10,12,15H,4-7,9H2,1-3H3.
What are the key properties of 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 379.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114659429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).