3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate

C18H13N3O2 — CID 86813130

IUPAC3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESO=C(OCC#Cc1ccccc1)c1cccc(-n2cccn2)n1
InChIInChI=1S/C18H13N3O2/c22-18(23-14-5-9-15-7-2-1-3-8-15)16-10-4-11-17(20-16)21-13-6-12-19-21/h1-4,6-8,10-13H,14H2
InChIKeyMAIPISFPRGMOGH-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.48
Rot. Bonds3

About 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate

3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate (PubChem CID 86813130) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate.

Molecular Properties

Compound Name3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate
PubChem CID86813130
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate
SMILESO=C(OCC#Cc1ccccc1)c1cccc(-n2cccn2)n1
InChIInChI=1S/C18H13N3O2/c22-18(23-14-5-9-15-7-2-1-3-8-15)16-10-4-11-17(20-16)21-13-6-12-19-21/h1-4,6-8,10-13H,14H2
InChIKeyMAIPISFPRGMOGH-UHFFFAOYSA-N
XLogP2.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate?
The IUPAC name of 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate (CID 86813130) is 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate.
What is the SMILES notation for 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate?
The canonical SMILES for 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate is O=C(OCC#Cc1ccccc1)c1cccc(-n2cccn2)n1.
What is the InChIKey of 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate?
The InChIKey is MAIPISFPRGMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c22-18(23-14-5-9-15-7-2-1-3-8-15)16-10-4-11-17(20-16)21-13-6-12-19-21/h1-4,6-8,10-13H,14H2.
What are the key properties of 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate?
3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylprop-2-ynyl 6-pyrazol-1-ylpyridine-2-carboxylate is sourced from PubChem (CID 86813130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).