1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine

C12H19N3 — CID 105181482

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1c(C)nn(C)c1C
InChIInChI=1S/C12H19N3/c1-5-6-7-8-11(13)12-9(2)14-15(4)10(12)3/h11H,7-8,13H2,1-4H3
InChIKeyPJQDFGVVLABOSO-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.84
Rot. Bonds3

About 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine

1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine (PubChem CID 105181482) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine
PubChem CID105181482
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1c(C)nn(C)c1C
InChIInChI=1S/C12H19N3/c1-5-6-7-8-11(13)12-9(2)14-15(4)10(12)3/h11H,7-8,13H2,1-4H3
InChIKeyPJQDFGVVLABOSO-UHFFFAOYSA-N
XLogP1.84
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.84
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-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine
CID 105179598
1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 115580072
1-(3-ethyl-1-methylpyrazol-5-yl)hex-4-yn-1-amine
CID 105181413
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
CID 105112523
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-ynylhydrazine
CID 105307847
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)oct-6-yn-3-amine
CID 105181594
3-methyl-4-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 83930058
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105152416
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105154876
1-(5-methyl-3-pyridinyl)hex-4-yn-1-amine
CID 105181558
2-(2,3-dichlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107311802
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
CID 79006322

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine (CID 105181482) is 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine is CC#CCCC(N)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine?
The InChIKey is PJQDFGVVLABOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-5-6-7-8-11(13)12-9(2)14-15(4)10(12)3/h11H,7-8,13H2,1-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine?
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine is sourced from PubChem (CID 105181482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).