1-(3-fluorobuta-1,3-dien-2-yl)pyrazole

C7H7FN2 — CID 126625893

IUPAC1-(3-fluorobuta-1,3-dien-2-yl)pyrazole
SMILESC=C(F)C(=C)n1cccn1
InChIInChI=1S/C7H7FN2/c1-6(8)7(2)10-5-3-4-9-10/h3-5H,1-2H2
InChIKeyWBUXDJPAQHQZOB-UHFFFAOYSA-N
MW138.14 g/mol
LogP1.84
Rot. Bonds2

About 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole

1-(3-fluorobuta-1,3-dien-2-yl)pyrazole (PubChem CID 126625893) has the molecular formula C7H7FN2 and a molecular weight of 138.14 g/mol. Its IUPAC name is 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-fluorobuta-1,3-dien-2-yl)pyrazole
PubChem CID126625893
Molecular FormulaC7H7FN2
Molecular Weight138.14 g/mol
Exact Mass138.06
IUPAC Name1-(3-fluorobuta-1,3-dien-2-yl)pyrazole
SMILESC=C(F)C(=C)n1cccn1
InChIInChI=1S/C7H7FN2/c1-6(8)7(2)10-5-3-4-9-10/h3-5H,1-2H2
InChIKeyWBUXDJPAQHQZOB-UHFFFAOYSA-N
XLogP1.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 51.84
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-(3-fluorobuta-1,3-dien-2-yl)pyrazole?
The IUPAC name of 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole (CID 126625893) is 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole.
What is the SMILES notation for 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole?
The canonical SMILES for 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole is C=C(F)C(=C)n1cccn1.
What is the InChIKey of 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole?
The InChIKey is WBUXDJPAQHQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2/c1-6(8)7(2)10-5-3-4-9-10/h3-5H,1-2H2.
What are the key properties of 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole?
1-(3-fluorobuta-1,3-dien-2-yl)pyrazole has a molecular weight of 138.14 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobuta-1,3-dien-2-yl)pyrazole is sourced from PubChem (CID 126625893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).