1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine

C15H17N3 — CID 114160767

IUPAC1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccnn1-c1ccccc1
InChIInChI=1S/C15H17N3/c1-2-6-13(16)9-10-15-11-12-17-18(15)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,16H2,1H3
InChIKeyMLQGZFXZMUWUSL-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.35
Rot. Bonds3

About 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine

1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine (PubChem CID 114160767) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine.

Molecular Properties

Compound Name1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine
PubChem CID114160767
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccnn1-c1ccccc1
InChIInChI=1S/C15H17N3/c1-2-6-13(16)9-10-15-11-12-17-18(15)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,16H2,1H3
InChIKeyMLQGZFXZMUWUSL-UHFFFAOYSA-N
XLogP2.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine?
The IUPAC name of 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine (CID 114160767) is 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine.
What is the SMILES notation for 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine?
The canonical SMILES for 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine is CCCC(N)C#Cc1ccnn1-c1ccccc1.
What is the InChIKey of 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine?
The InChIKey is MLQGZFXZMUWUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-2-6-13(16)9-10-15-11-12-17-18(15)14-7-4-3-5-8-14/h3-5,7-8,11-13H,2,6,16H2,1H3.
What are the key properties of 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine?
1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine has a molecular weight of 239.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylpyrazol-3-yl)hex-1-yn-3-amine is sourced from PubChem (CID 114160767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).