1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine

C10H18BrN3O3 — CID 114657527

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
SMILESCOCCn1ncc(Br)c1C(N)C(OC)OC
InChIInChI=1S/C10H18BrN3O3/c1-15-5-4-14-9(7(11)6-13-14)8(12)10(16-2)17-3/h6,8,10H,4-5,12H2,1-3H3
InChIKeyNTSFQEDGVPCZDL-UHFFFAOYSA-N
MW308.18 g/mol
LogP0.91
Rot. Bonds7

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine (PubChem CID 114657527) has the molecular formula C10H18BrN3O3 and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
PubChem CID114657527
Molecular FormulaC10H18BrN3O3
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
SMILESCOCCn1ncc(Br)c1C(N)C(OC)OC
InChIInChI=1S/C10H18BrN3O3/c1-15-5-4-14-9(7(11)6-13-14)8(12)10(16-2)17-3/h6,8,10H,4-5,12H2,1-3H3
InChIKeyNTSFQEDGVPCZDL-UHFFFAOYSA-N
XLogP0.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657526
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propylpentan-1-amine
CID 105043059
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-methoxyethoxy)ethanamine
CID 114032989
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
CID 105043004
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]but-3-en-1-amine
CID 114660808
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977548
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
CID 114657566
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylcyclopentyl)methanamine
CID 105043022
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]nonan-1-amine
CID 105043060
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-methylpentyl]hydrazine
CID 105207669
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanamine
CID 114655524
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine (CID 114657527) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine is COCCn1ncc(Br)c1C(N)C(OC)OC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine?
The InChIKey is NTSFQEDGVPCZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3O3/c1-15-5-4-14-9(7(11)6-13-14)8(12)10(16-2)17-3/h6,8,10H,4-5,12H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine has a molecular weight of 308.18 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 114657527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).