1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine

C12H20BrN3 — CID 116660574

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(Br)c(C)nn1CC)NC
InChIInChI=1S/C12H20BrN3/c1-5-7-10(14-4)8-11-12(13)9(3)15-16(11)6-2/h5,10,14H,1,6-8H2,2-4H3
InChIKeyWHNXLOWJJHSYPR-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.68
Rot. Bonds6

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine (PubChem CID 116660574) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
PubChem CID116660574
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(Br)c(C)nn1CC)NC
InChIInChI=1S/C12H20BrN3/c1-5-7-10(14-4)8-11-12(13)9(3)15-16(11)6-2/h5,10,14H,1,6-8H2,2-4H3
InChIKeyWHNXLOWJJHSYPR-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.68
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-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660573
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-cyclohexyl-N-methylpropan-2-amine
CID 104998031
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methyl-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 105159659
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660678
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methoxy-N-methylbutan-2-amine
CID 79616805
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-cyclohexylpropan-2-yl]hydrazine
CID 105316689
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]propane-1,3-diol
CID 79450163
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxy-N,3-dimethylbutan-2-amine
CID 116726553
[1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-yl]hydrazine
CID 105206281
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-propyloctan-2-amine
CID 104998184

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine (CID 116660574) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine is C=CCC(Cc1c(Br)c(C)nn1CC)NC.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The InChIKey is WHNXLOWJJHSYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-5-7-10(14-4)8-11-12(13)9(3)15-16(11)6-2/h5,10,14H,1,6-8H2,2-4H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine has a molecular weight of 286.22 g/mol, XLogP of 2.68, 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-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine is sourced from PubChem (CID 116660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).