(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine

C11H19BrN4 — CID 114666174

IUPAC(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
SMILESCN(C)CCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C11H19BrN4/c1-15(2)7-8-16-11(5-3-4-6-13)10(12)9-14-16/h3,5,9H,4,6-8,13H2,1-2H3/b5-3+
InChIKeyNMKKZGRSDUOQIN-HWKANZROSA-N
MW287.21 g/mol
LogP1.57
Rot. Bonds6

About (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine

(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine (PubChem CID 114666174) has the molecular formula C11H19BrN4 and a molecular weight of 287.21 g/mol. Its IUPAC name is (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
PubChem CID114666174
Molecular FormulaC11H19BrN4
Molecular Weight287.21 g/mol
Exact Mass286.08
IUPAC Name(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine
SMILESCN(C)CCn1ncc(Br)c1/C=C/CCN
InChIInChI=1S/C11H19BrN4/c1-15(2)7-8-16-11(5-3-4-6-13)10(12)9-14-16/h3,5,9H,4,6-8,13H2,1-2H3/b5-3+
InChIKeyNMKKZGRSDUOQIN-HWKANZROSA-N
XLogP1.57
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504
2-[4-bromo-5-(methylaminomethyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114652050
(E)-4-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114666220
(E)-4-(4-methoxy-1-propylpyrazol-5-yl)but-3-en-1-amine
CID 114666169
2-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-fluoropropan-1-amine
CID 114667784
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-(2-methoxyethyl)but-3-en-1-amine
CID 114666292
2-[5-[2-(aminomethyl)cyclohexyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114666566
(E)-4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114666209
7-amino-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]heptan-1-one
CID 114668255
2-(4-bromo-5-ethoxypyrazol-1-yl)-N,N-dimethylethanamine
CID 170946236
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 114656523

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine?
The IUPAC name of (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine (CID 114666174) is (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine.
What is the SMILES notation for (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine?
The canonical SMILES for (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine is CN(C)CCn1ncc(Br)c1/C=C/CCN.
What is the InChIKey of (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine?
The InChIKey is NMKKZGRSDUOQIN-HWKANZROSA-N. The full InChI is InChI=1S/C11H19BrN4/c1-15(2)7-8-16-11(5-3-4-6-13)10(12)9-14-16/h3,5,9H,4,6-8,13H2,1-2H3/b5-3+.
What are the key properties of (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine?
(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine has a molecular weight of 287.21 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]but-3-en-1-amine is sourced from PubChem (CID 114666174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).