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

C11H18BrN3 — CID 114660822

IUPAC1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1c(Br)cnn1CCC
InChIInChI=1S/C11H18BrN3/c1-4-6-10(13-3)11-9(12)8-14-15(11)7-5-2/h4,8,10,13H,1,5-7H2,2-3H3
InChIKeyXYMBYRTUIKTCKF-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.89
Rot. Bonds6

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

1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine (PubChem CID 114660822) has the molecular formula C11H18BrN3 and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
PubChem CID114660822
Molecular FormulaC11H18BrN3
Molecular Weight272.19 g/mol
Exact Mass271.07
IUPAC Name1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
SMILESC=CCC(NC)c1c(Br)cnn1CCC
InChIInChI=1S/C11H18BrN3/c1-4-6-10(13-3)11-9(12)8-14-15(11)7-5-2/h4,8,10,13H,1,5-7H2,2-3H3
InChIKeyXYMBYRTUIKTCKF-UHFFFAOYSA-N
XLogP2.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660818
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114660854
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 114648482
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-fluorophenyl)sulfanyl-N-methylethanamine
CID 114656117
1-(4-bromo-1-propylpyrazol-5-yl)-2-(4-chlorophenoxy)-N-methylethanamine
CID 105183559
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103559845
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 105183535
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3,5-dibromophenyl)-N-methylmethanamine
CID 107977501
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)methanamine
CID 105041368
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine (CID 114660822) is 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine is C=CCC(NC)c1c(Br)cnn1CCC.
What is the InChIKey of 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
The InChIKey is XYMBYRTUIKTCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3/c1-4-6-10(13-3)11-9(12)8-14-15(11)7-5-2/h4,8,10,13H,1,5-7H2,2-3H3.
What are the key properties of 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine?
1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 114660822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).