(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine

C10H16BrN3 — CID 114666184

IUPAC(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCNC
InChIInChI=1S/C10H16BrN3/c1-3-14-10(9(11)8-13-14)6-4-5-7-12-2/h4,6,8,12H,3,5,7H2,1-2H3/b6-4+
InChIKeyNYWQGYVTNKJKSP-GQCTYLIASA-N
MW258.16 g/mol
LogP2.29
Rot. Bonds5

About (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine

(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine (PubChem CID 114666184) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine
PubChem CID114666184
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCNC
InChIInChI=1S/C10H16BrN3/c1-3-14-10(9(11)8-13-14)6-4-5-7-12-2/h4,6,8,12H,3,5,7H2,1-2H3/b6-4+
InChIKeyNYWQGYVTNKJKSP-GQCTYLIASA-N
XLogP2.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine (CID 114666184) is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine is CCn1ncc(Br)c1/C=C/CCNC.
What is the InChIKey of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The InChIKey is NYWQGYVTNKJKSP-GQCTYLIASA-N. The full InChI is InChI=1S/C10H16BrN3/c1-3-14-10(9(11)8-13-14)6-4-5-7-12-2/h4,6,8,12H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine has a molecular weight of 258.16 g/mol, XLogP of 2.29, 5 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-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 114666184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).