5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole

C13H12N2 — CID 2805490

IUPAC5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole
SMILESC(C=Cc1ccn[nH]1)=Cc1ccccc1
InChIInChI=1S/C13H12N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-11-14-15-13/h1-11H,(H,14,15)
InChIKeyFFTZWJNNDVASCO-UHFFFAOYSA-N
MW196.25 g/mol
LogP3.14
Rot. Bonds3

About 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole

5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole (PubChem CID 2805490) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole
PubChem CID2805490
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole
SMILESC(C=Cc1ccn[nH]1)=Cc1ccccc1
InChIInChI=1S/C13H12N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-11-14-15-13/h1-11H,(H,14,15)
InChIKeyFFTZWJNNDVASCO-UHFFFAOYSA-N
XLogP3.14
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole?
The IUPAC name of 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole (CID 2805490) is 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole.
What is the SMILES notation for 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole?
The canonical SMILES for 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole is C(C=Cc1ccn[nH]1)=Cc1ccccc1.
What is the InChIKey of 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole?
The InChIKey is FFTZWJNNDVASCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-11-14-15-13/h1-11H,(H,14,15).
What are the key properties of 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole?
5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole has a molecular weight of 196.25 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbuta-1,3-dienyl)-1H-pyrazole is sourced from PubChem (CID 2805490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).