1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole

C12H15FN2 — CID 171090123

IUPAC1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
SMILESC=C/C(=C\C(F)=C(C)C)Cn1cccn1
InChIInChI=1S/C12H15FN2/c1-4-11(8-12(13)10(2)3)9-15-7-5-6-14-15/h4-8H,1,9H2,2-3H3/b11-8+
InChIKeyCCUZUOMAAQDJIN-DHZHZOJOSA-N
MW206.26 g/mol
LogP3.26
Rot. Bonds4

About 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole

1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole (PubChem CID 171090123) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole.

Molecular Properties

Compound Name1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
PubChem CID171090123
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
SMILESC=C/C(=C\C(F)=C(C)C)Cn1cccn1
InChIInChI=1S/C12H15FN2/c1-4-11(8-12(13)10(2)3)9-15-7-5-6-14-15/h4-8H,1,9H2,2-3H3/b11-8+
InChIKeyCCUZUOMAAQDJIN-DHZHZOJOSA-N
XLogP3.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-methyl-1-pyrazol-1-ylbutan-2-one
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CID 170191031
1-ethylpyrazole;propane
CID 142296683
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CID 80707191

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole?
The IUPAC name of 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole (CID 171090123) is 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole.
What is the SMILES notation for 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole?
The canonical SMILES for 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole is C=C/C(=C\C(F)=C(C)C)Cn1cccn1.
What is the InChIKey of 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole?
The InChIKey is CCUZUOMAAQDJIN-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H15FN2/c1-4-11(8-12(13)10(2)3)9-15-7-5-6-14-15/h4-8H,1,9H2,2-3H3/b11-8+.
What are the key properties of 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole?
1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole has a molecular weight of 206.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole is sourced from PubChem (CID 171090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).