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

C12H19N3 — CID 105179598

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine
SMILESC#CCCCC(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/h1,11H,6-8,13H2,2-4H3
InChIKeyAGXMQADVIBOEDU-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.84
Rot. Bonds4

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

1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine (PubChem CID 105179598) 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-5-yn-1-amine.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine
PubChem CID105179598
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine
SMILESC#CCCCC(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/h1,11H,6-8,13H2,2-4H3
InChIKeyAGXMQADVIBOEDU-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 115580072
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-1-amine
CID 105181482
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-ynylhydrazine
CID 105307847
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)hept-6-yn-2-amine
CID 105179515
1-(2-ethyl-5-methylpyrazol-3-yl)hex-5-yn-1-amine
CID 105179636
1-(2-methyl-1,3-thiazol-4-yl)hex-5-yn-1-amine
CID 105179634
1-(5-methyl-3-pyridinyl)hex-5-yn-1-amine
CID 105179674
2-(2,3-dichlorophenyl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 107311802
N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 71935380
(2R)-N-prop-2-ynyl-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95348451
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine (CID 105179598) is 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine is C#CCCCC(N)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine?
The InChIKey is AGXMQADVIBOEDU-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/h1,11H,6-8,13H2,2-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine?
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-yn-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.84, 4 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-5-yn-1-amine is sourced from PubChem (CID 105179598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).