4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine

C7H12BrN3O — CID 90289581

IUPAC4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine
SMILESCOCCNc1nn(C)cc1Br
InChIInChI=1S/C7H12BrN3O/c1-11-5-6(8)7(10-11)9-3-4-12-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyJUKCCOMCCCSCKP-UHFFFAOYSA-N
MW234.10 g/mol
LogP1.24
Rot. Bonds4

About 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine

4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine (PubChem CID 90289581) has the molecular formula C7H12BrN3O and a molecular weight of 234.10 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine.

Molecular Properties

Compound Name4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine
PubChem CID90289581
Molecular FormulaC7H12BrN3O
Molecular Weight234.10 g/mol
Exact Mass233.02
IUPAC Name4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine
SMILESCOCCNc1nn(C)cc1Br
InChIInChI=1S/C7H12BrN3O/c1-11-5-6(8)7(10-11)9-3-4-12-2/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyJUKCCOMCCCSCKP-UHFFFAOYSA-N
XLogP1.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.10
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine?
The IUPAC name of 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine (CID 90289581) is 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine.
What is the SMILES notation for 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine?
The canonical SMILES for 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine is COCCNc1nn(C)cc1Br.
What is the InChIKey of 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine?
The InChIKey is JUKCCOMCCCSCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrN3O/c1-11-5-6(8)7(10-11)9-3-4-12-2/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine?
4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine has a molecular weight of 234.10 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxyethyl)-1-methylpyrazol-3-amine is sourced from PubChem (CID 90289581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).