2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine

C13H26BrN5O — CID 103025488

IUPAC2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOC(C)(C)CC(NN)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H26BrN5O/c1-13(2,20-5)8-11(17-15)12-10(14)9-16-19(12)7-6-18(3)4/h9,11,17H,6-8,15H2,1-5H3
InChIKeyVOYNNTMEULPKHF-UHFFFAOYSA-N
MW348.29 g/mol
LogP1.53
Rot. Bonds8

About 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine

2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 103025488) has the molecular formula C13H26BrN5O and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID103025488
Molecular FormulaC13H26BrN5O
Molecular Weight348.29 g/mol
Exact Mass347.13
IUPAC Name2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine
SMILESCOC(C)(C)CC(NN)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C13H26BrN5O/c1-13(2,20-5)8-11(17-15)12-10(14)9-16-19(12)7-6-18(3)4/h9,11,17H,6-8,15H2,1-5H3
InChIKeyVOYNNTMEULPKHF-UHFFFAOYSA-N
XLogP1.53
TPSA68.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine (CID 103025488) is 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine is COC(C)(C)CC(NN)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is VOYNNTMEULPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrN5O/c1-13(2,20-5)8-11(17-15)12-10(14)9-16-19(12)7-6-18(3)4/h9,11,17H,6-8,15H2,1-5H3.
What are the key properties of 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine?
2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 348.29 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(1-hydrazinyl-3-methoxy-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 103025488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).