3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine

C9H11N3 — CID 122240467

IUPAC3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine
SMILESC=CCn1cc(C#CCN)cn1
InChIInChI=1S/C9H11N3/c1-2-6-12-8-9(7-11-12)4-3-5-10/h2,7-8H,1,5-6,10H2
InChIKeyPJXFTYYNCFWNJC-UHFFFAOYSA-N
MW161.21 g/mol
LogP0.38
Rot. Bonds2

About 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine

3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine (PubChem CID 122240467) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine
PubChem CID122240467
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine
SMILESC=CCn1cc(C#CCN)cn1
InChIInChI=1S/C9H11N3/c1-2-6-12-8-9(7-11-12)4-3-5-10/h2,7-8H,1,5-6,10H2
InChIKeyPJXFTYYNCFWNJC-UHFFFAOYSA-N
XLogP0.38
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine?
The IUPAC name of 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine (CID 122240467) is 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine?
The canonical SMILES for 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine is C=CCn1cc(C#CCN)cn1.
What is the InChIKey of 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine?
The InChIKey is PJXFTYYNCFWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-2-6-12-8-9(7-11-12)4-3-5-10/h2,7-8H,1,5-6,10H2.
What are the key properties of 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine?
3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine has a molecular weight of 161.21 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-enylpyrazol-4-yl)prop-2-yn-1-amine is sourced from PubChem (CID 122240467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).