4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine

C8H12BrN3 — CID 134278428

IUPAC4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
SMILESC=CCCNc1c(Br)cnn1C
InChIInChI=1S/C8H12BrN3/c1-3-4-5-10-8-7(9)6-11-12(8)2/h3,6,10H,1,4-5H2,2H3
InChIKeyRVDOMCGHTZCZTI-UHFFFAOYSA-N
MW230.11 g/mol
LogP2.17
Rot. Bonds4

About 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine

4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine (PubChem CID 134278428) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
PubChem CID134278428
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine
SMILESC=CCCNc1c(Br)cnn1C
InChIInChI=1S/C8H12BrN3/c1-3-4-5-10-8-7(9)6-11-12(8)2/h3,6,10H,1,4-5H2,2H3
InChIKeyRVDOMCGHTZCZTI-UHFFFAOYSA-N
XLogP2.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine?
The IUPAC name of 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine (CID 134278428) is 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine?
The canonical SMILES for 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine is C=CCCNc1c(Br)cnn1C.
What is the InChIKey of 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine?
The InChIKey is RVDOMCGHTZCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-3-4-5-10-8-7(9)6-11-12(8)2/h3,6,10H,1,4-5H2,2H3.
What are the key properties of 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine?
4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine has a molecular weight of 230.11 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-3-enyl-1-methylpyrazol-5-amine is sourced from PubChem (CID 134278428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).