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

C8H12BrN3 — CID 114666172

IUPAC(E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine
SMILESCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C8H12BrN3/c1-12-8(4-2-3-5-10)7(9)6-11-12/h2,4,6H,3,5,10H2,1H3/b4-2+
InChIKeyCATVZMOSNAJJCH-DUXPYHPUSA-N
MW230.11 g/mol
LogP1.54
Rot. Bonds3

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

(E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine (PubChem CID 114666172) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine
PubChem CID114666172
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC Name(E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine
SMILESCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C8H12BrN3/c1-12-8(4-2-3-5-10)7(9)6-11-12/h2,4,6H,3,5,10H2,1H3/b4-2+
InChIKeyCATVZMOSNAJJCH-DUXPYHPUSA-N
XLogP1.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine (CID 114666172) is (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine is Cn1ncc(Br)c1/C=C/CCN.
What is the InChIKey of (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine?
The InChIKey is CATVZMOSNAJJCH-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H12BrN3/c1-12-8(4-2-3-5-10)7(9)6-11-12/h2,4,6H,3,5,10H2,1H3/b4-2+.
What are the key properties of (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine?
(E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine has a molecular weight of 230.11 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-1-methylpyrazol-5-yl)but-3-en-1-amine is sourced from PubChem (CID 114666172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).