1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine

C12H19N3 — CID 105181413

IUPAC1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(CC)nn1C
InChIInChI=1S/C12H19N3/c1-4-6-7-8-11(13)12-9-10(5-2)14-15(12)3/h9,11H,5,7-8,13H2,1-3H3
InChIKeyUXUPLNJACNZDKQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.79
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine

1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine (PubChem CID 105181413) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine
PubChem CID105181413
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1cc(CC)nn1C
InChIInChI=1S/C12H19N3/c1-4-6-7-8-11(13)12-9-10(5-2)14-15(12)3/h9,11H,5,7-8,13H2,1-3H3
InChIKeyUXUPLNJACNZDKQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-diethylpyrazol-5-yl)hex-4-yn-1-amine
CID 105181412
1-(3-ethyl-1-methylpyrazol-5-yl)-5-methylhexan-1-amine
CID 105177018
1-(3-ethyl-1-methylpyrazol-5-yl)undecan-1-amine
CID 105138150
1-(3-ethyl-1-methylpyrazol-5-yl)hex-5-en-1-amine
CID 105153055
1-(3-ethyl-1-methylpyrazol-5-yl)-3-methylbutan-1-amine
CID 105083062
1-(3-ethyl-1-methylpyrazol-5-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105171468
2-(3-bromo-5-fluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 105169370
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylpropan-1-ol
CID 105133596
1-(3-ethyl-1-methylpyrazol-5-yl)decan-1-ol
CID 105084923
1-(1-methylimidazol-2-yl)hex-4-yn-1-amine
CID 104807136
N-ethyl-1-(3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-1-amine
CID 105179702
(2-ethylcyclohexyl)-(3-ethyl-1-methylpyrazol-5-yl)methanamine
CID 105151143

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine (CID 105181413) is 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine is CC#CCCC(N)c1cc(CC)nn1C.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine?
The InChIKey is UXUPLNJACNZDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-4-6-7-8-11(13)12-9-10(5-2)14-15(12)3/h9,11H,5,7-8,13H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine?
1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine is sourced from PubChem (CID 105181413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).