1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine

C8H12IN3 — CID 131110894

IUPAC1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine
SMILESC=CCC(N)c1cnn(C)c1I
InChIInChI=1S/C8H12IN3/c1-3-4-7(10)6-5-11-12(2)8(6)9/h3,5,7H,1,4,10H2,2H3
InChIKeyQKXRZSIWYDVXPY-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.60
Rot. Bonds3

About 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine

1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine (PubChem CID 131110894) has the molecular formula C8H12IN3 and a molecular weight of 277.11 g/mol. Its IUPAC name is 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine
PubChem CID131110894
Molecular FormulaC8H12IN3
Molecular Weight277.11 g/mol
Exact Mass277.01
IUPAC Name1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine
SMILESC=CCC(N)c1cnn(C)c1I
InChIInChI=1S/C8H12IN3/c1-3-4-7(10)6-5-11-12(2)8(6)9/h3,5,7H,1,4,10H2,2H3
InChIKeyQKXRZSIWYDVXPY-UHFFFAOYSA-N
XLogP1.60
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine?
The IUPAC name of 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine (CID 131110894) is 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine.
What is the SMILES notation for 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine?
The canonical SMILES for 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine is C=CCC(N)c1cnn(C)c1I.
What is the InChIKey of 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine?
The InChIKey is QKXRZSIWYDVXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3/c1-3-4-7(10)6-5-11-12(2)8(6)9/h3,5,7H,1,4,10H2,2H3.
What are the key properties of 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine?
1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine has a molecular weight of 277.11 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodo-1-methylpyrazol-4-yl)but-3-en-1-amine is sourced from PubChem (CID 131110894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).