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

C14H25BrN4 — CID 114660854

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H25BrN4/c1-5-7-13(16-8-6-2)14-12(15)11-17-19(14)10-9-18(3)4/h5,11,13,16H,1,6-10H2,2-4H3
InChIKeyDBGRKEAMJHQIME-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.82
Rot. Bonds9

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

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine (PubChem CID 114660854) has the molecular formula C14H25BrN4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
PubChem CID114660854
Molecular FormulaC14H25BrN4
Molecular Weight329.29 g/mol
Exact Mass328.13
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
SMILESC=CCC(NCCC)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H25BrN4/c1-5-7-13(16-8-6-2)14-12(15)11-17-19(14)10-9-18(3)4/h5,11,13,16H,1,6-10H2,2-4H3
InChIKeyDBGRKEAMJHQIME-UHFFFAOYSA-N
XLogP2.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114660849
1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660822
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 114660836
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
1-(4-bromo-1-propylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648750
N-[1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethylsulfanylethyl]propan-1-amine
CID 114653523
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660477
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
CID 114660263
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine (CID 114660854) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine is C=CCC(NCCC)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
The InChIKey is DBGRKEAMJHQIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN4/c1-5-7-13(16-8-6-2)14-12(15)11-17-19(14)10-9-18(3)4/h5,11,13,16H,1,6-10H2,2-4H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine has a molecular weight of 329.29 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine is sourced from PubChem (CID 114660854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).