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

C9H14BrN3 — CID 114666167

IUPAC(E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C9H14BrN3/c1-2-13-9(5-3-4-6-11)8(10)7-12-13/h3,5,7H,2,4,6,11H2,1H3/b5-3+
InChIKeyWNCIGAFQAQFOBF-HWKANZROSA-N
MW244.14 g/mol
LogP2.03
Rot. Bonds4

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

(E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine (PubChem CID 114666167) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine
PubChem CID114666167
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name(E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine
SMILESCCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C9H14BrN3/c1-2-13-9(5-3-4-6-11)8(10)7-12-13/h3,5,7H,2,4,6,11H2,1H3/b5-3+
InChIKeyWNCIGAFQAQFOBF-HWKANZROSA-N
XLogP2.03
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 52.03
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-ethylpyrazol-5-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine (CID 114666167) is (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine is CCn1ncc(Br)c1/C=C/CCN.
What is the InChIKey of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine?
The InChIKey is WNCIGAFQAQFOBF-HWKANZROSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-2-13-9(5-3-4-6-11)8(10)7-12-13/h3,5,7H,2,4,6,11H2,1H3/b5-3+.
What are the key properties of (E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine?
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)but-3-en-1-amine has a molecular weight of 244.14 g/mol, XLogP of 2.03, 4 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)but-3-en-1-amine is sourced from PubChem (CID 114666167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).