1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole

C13H12N2 — CID 135060716

IUPAC1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole
SMILESC=C(/C=C/n1cccn1)c1ccccc1
InChIInChI=1S/C13H12N2/c1-12(13-6-3-2-4-7-13)8-11-15-10-5-9-14-15/h2-11H,1H2/b11-8+
InChIKeyNLKVSYMUTRREMC-DHZHZOJOSA-N
MW196.25 g/mol
LogP3.07
Rot. Bonds3

About 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole

1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole (PubChem CID 135060716) has the molecular formula C13H12N2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole.

Molecular Properties

Compound Name1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole
PubChem CID135060716
Molecular FormulaC13H12N2
Molecular Weight196.25 g/mol
Exact Mass196.10
IUPAC Name1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole
SMILESC=C(/C=C/n1cccn1)c1ccccc1
InChIInChI=1S/C13H12N2/c1-12(13-6-3-2-4-7-13)8-11-15-10-5-9-14-15/h2-11H,1H2/b11-8+
InChIKeyNLKVSYMUTRREMC-DHZHZOJOSA-N
XLogP3.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole?
The IUPAC name of 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole (CID 135060716) is 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole.
What is the SMILES notation for 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole?
The canonical SMILES for 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole is C=C(/C=C/n1cccn1)c1ccccc1.
What is the InChIKey of 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole?
The InChIKey is NLKVSYMUTRREMC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H12N2/c1-12(13-6-3-2-4-7-13)8-11-15-10-5-9-14-15/h2-11H,1H2/b11-8+.
What are the key properties of 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole?
1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole has a molecular weight of 196.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-3-phenylbuta-1,3-dienyl]pyrazole is sourced from PubChem (CID 135060716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).