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

C12H20BrN3 — CID 116660678

IUPAC1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(Br)c(CC)nn1C)NC
InChIInChI=1S/C12H20BrN3/c1-5-7-9(14-3)8-11-12(13)10(6-2)15-16(11)4/h5,9,14H,1,6-8H2,2-4H3
InChIKeySLPLIAMEAWDNEL-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.45
Rot. Bonds6

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

1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine (PubChem CID 116660678) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine.

Molecular Properties

Compound Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
PubChem CID116660678
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
SMILESC=CCC(Cc1c(Br)c(CC)nn1C)NC
InChIInChI=1S/C12H20BrN3/c1-5-7-9(14-3)8-11-12(13)10(6-2)15-16(11)4/h5,9,14H,1,6-8H2,2-4H3
InChIKeySLPLIAMEAWDNEL-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylhexan-2-amine
CID 79405447
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-3-propan-2-yloxypropan-2-amine
CID 105157506
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine
CID 116660574
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethyl-4-methylsulfanylbutan-2-amine
CID 114221988
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2-N,3-N,3-N,3-tetramethylbutane-2,3-diamine
CID 79053897
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 104994465
4-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81017466
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-ethoxy-N-ethylbutan-2-amine
CID 105157642
[1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-2-yl]hydrazine
CID 105199615
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-4-methyl-N-propylhexan-2-amine
CID 104994586

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The IUPAC name of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine (CID 116660678) is 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine.
What is the SMILES notation for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The canonical SMILES for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine is C=CCC(Cc1c(Br)c(CC)nn1C)NC.
What is the InChIKey of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
The InChIKey is SLPLIAMEAWDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-5-7-9(14-3)8-11-12(13)10(6-2)15-16(11)4/h5,9,14H,1,6-8H2,2-4H3.
What are the key properties of 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine?
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine has a molecular weight of 286.22 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methylpent-4-en-2-amine is sourced from PubChem (CID 116660678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).