5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine

C12H20BrN3 — CID 79590293

IUPAC5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine
SMILESCCNCCC=CCc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3/c1-4-14-9-7-5-6-8-11-12(13)10(2)15-16(11)3/h5-6,14H,4,7-9H2,1-3H3
InChIKeyGKSFACTUVOFVAS-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.59
Rot. Bonds6

About 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine

5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine (PubChem CID 79590293) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine.

Molecular Properties

Compound Name5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine
PubChem CID79590293
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine
SMILESCCNCCC=CCc1c(Br)c(C)nn1C
InChIInChI=1S/C12H20BrN3/c1-4-14-9-7-5-6-8-11-12(13)10(2)15-16(11)3/h5-6,14H,4,7-9H2,1-3H3
InChIKeyGKSFACTUVOFVAS-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine?
The IUPAC name of 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine (CID 79590293) is 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine.
What is the SMILES notation for 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine?
The canonical SMILES for 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine is CCNCCC=CCc1c(Br)c(C)nn1C.
What is the InChIKey of 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine?
The InChIKey is GKSFACTUVOFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-4-14-9-7-5-6-8-11-12(13)10(2)15-16(11)3/h5-6,14H,4,7-9H2,1-3H3.
What are the key properties of 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine?
5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine has a molecular weight of 286.22 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethylpent-3-en-1-amine is sourced from PubChem (CID 79590293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).