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

C11H17N3 — CID 106220282

IUPAC5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine
SMILESCc1nn(C)c(C)c1C#CCCCN
InChIInChI=1S/C11H17N3/c1-9-11(7-5-4-6-8-12)10(2)14(3)13-9/h4,6,8,12H2,1-3H3
InChIKeyAXHHLYBQCYISLW-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.13
Rot. Bonds2

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

5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine (PubChem CID 106220282) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine.

Molecular Properties

Compound Name5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine
PubChem CID106220282
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine
SMILESCc1nn(C)c(C)c1C#CCCCN
InChIInChI=1S/C11H17N3/c1-9-11(7-5-4-6-8-12)10(2)14(3)13-9/h4,6,8,12H2,1-3H3
InChIKeyAXHHLYBQCYISLW-UHFFFAOYSA-N
XLogP1.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine?
The IUPAC name of 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine (CID 106220282) is 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine.
What is the SMILES notation for 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine?
The canonical SMILES for 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine is Cc1nn(C)c(C)c1C#CCCCN.
What is the InChIKey of 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine?
The InChIKey is AXHHLYBQCYISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-9-11(7-5-4-6-8-12)10(2)14(3)13-9/h4,6,8,12H2,1-3H3.
What are the key properties of 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine?
5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine has a molecular weight of 191.28 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,5-trimethylpyrazol-4-yl)pent-4-yn-1-amine is sourced from PubChem (CID 106220282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).