ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate

C15H16N2O2 — CID 23724292

IUPACethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
SMILESC=CCn1nc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C15H16N2O2/c1-3-10-17-14(15(18)19-4-2)11-13(16-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3
InChIKeyOGLXYOYZPMHDCE-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.91
Rot. Bonds5

About ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate

ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate (PubChem CID 23724292) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
PubChem CID23724292
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Nameethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate
SMILESC=CCn1nc(-c2ccccc2)cc1C(=O)OCC
InChIInChI=1S/C15H16N2O2/c1-3-10-17-14(15(18)19-4-2)11-13(16-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3
InChIKeyOGLXYOYZPMHDCE-UHFFFAOYSA-N
XLogP2.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate (CID 23724292) is ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate is C=CCn1nc(-c2ccccc2)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate?
The InChIKey is OGLXYOYZPMHDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-3-10-17-14(15(18)19-4-2)11-13(16-17)12-8-6-5-7-9-12/h3,5-9,11H,1,4,10H2,2H3.
What are the key properties of ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate?
ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-1-prop-2-enylpyrazole-5-carboxylate is sourced from PubChem (CID 23724292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).