1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine

C12H19N3 — CID 105112523

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
SMILESCC#CCC(N)Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H19N3/c1-5-6-7-11(13)8-12-9(2)14-15(4)10(12)3/h11H,7-8,13H2,1-4H3
InChIKeyNCUKVBHWPUNBTO-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.32
Rot. Bonds3

About 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine

1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine (PubChem CID 105112523) 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-2-amine.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
PubChem CID105112523
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
SMILESCC#CCC(N)Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H19N3/c1-5-6-7-11(13)8-12-9(2)14-15(4)10(12)3/h11H,7-8,13H2,1-4H3
InChIKeyNCUKVBHWPUNBTO-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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)butan-2-amine
CID 62730421
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
CID 79006322
1-(4-bromophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105089319
2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol
CID 83930049
1-(1-methylpyrazol-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105114109
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine
CID 105181482
1-(2,4,5-trimethylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105155115
1-(2-methylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105094800
1-(1,5-dimethylpyrazol-4-yl)pent-3-yn-1-amine
CID 105112423
1-(2-methoxy-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105118289
4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole
CID 59743946

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine (CID 105112523) is 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine is CC#CCC(N)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine?
The InChIKey is NCUKVBHWPUNBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-5-6-7-11(13)8-12-9(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-2-amine?
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine has a molecular weight of 205.30 g/mol, XLogP of 1.32, 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-2-amine is sourced from PubChem (CID 105112523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).