1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride

C10H10ClFN2O — CID 118047462

IUPAC1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
SMILESC=CCC(C=CF)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C10H10ClFN2O/c1-2-3-9(4-5-12)14-7-8(6-13-14)10(11)15/h2,4-7,9H,1,3H2
InChIKeyFQRGOGFBUUJUBK-UHFFFAOYSA-N
MW228.65 g/mol
LogP2.86
Rot. Bonds5

About 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride

1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride (PubChem CID 118047462) has the molecular formula C10H10ClFN2O and a molecular weight of 228.65 g/mol. Its IUPAC name is 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
PubChem CID118047462
Molecular FormulaC10H10ClFN2O
Molecular Weight228.65 g/mol
Exact Mass228.05
IUPAC Name1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
SMILESC=CCC(C=CF)n1cc(C(=O)Cl)cn1
InChIInChI=1S/C10H10ClFN2O/c1-2-3-9(4-5-12)14-7-8(6-13-14)10(11)15/h2,4-7,9H,1,3H2
InChIKeyFQRGOGFBUUJUBK-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The IUPAC name of 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride (CID 118047462) is 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride is C=CCC(C=CF)n1cc(C(=O)Cl)cn1.
What is the InChIKey of 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The InChIKey is FQRGOGFBUUJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O/c1-2-3-9(4-5-12)14-7-8(6-13-14)10(11)15/h2,4-7,9H,1,3H2.
What are the key properties of 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride has a molecular weight of 228.65 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 118047462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).