3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine

C13H11N3 — CID 154654114

IUPAC3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
SMILESC=C(C)c1[nH]ncc1C#Cc1cccnc1
InChIInChI=1S/C13H11N3/c1-10(2)13-12(9-15-16-13)6-5-11-4-3-7-14-8-11/h3-4,7-9H,1H2,2H3,(H,15,16)
InChIKeyKTJJKWYQAJWETE-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.24
Rot. Bonds1

About 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine

3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine (PubChem CID 154654114) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
PubChem CID154654114
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine
SMILESC=C(C)c1[nH]ncc1C#Cc1cccnc1
InChIInChI=1S/C13H11N3/c1-10(2)13-12(9-15-16-13)6-5-11-4-3-7-14-8-11/h3-4,7-9H,1H2,2H3,(H,15,16)
InChIKeyKTJJKWYQAJWETE-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine?
The IUPAC name of 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine (CID 154654114) is 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine.
What is the SMILES notation for 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine?
The canonical SMILES for 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine is C=C(C)c1[nH]ncc1C#Cc1cccnc1.
What is the InChIKey of 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine?
The InChIKey is KTJJKWYQAJWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-10(2)13-12(9-15-16-13)6-5-11-4-3-7-14-8-11/h3-4,7-9H,1H2,2H3,(H,15,16).
What are the key properties of 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine?
3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine has a molecular weight of 209.25 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-prop-1-en-2-yl-1H-pyrazol-4-yl)ethynyl]pyridine is sourced from PubChem (CID 154654114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).