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

C10H9Cl2FN2O — CID 87233304

IUPAC5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
SMILESC=CCC(C=CF)n1ncc(C(=O)Cl)c1Cl
InChIInChI=1S/C10H9Cl2FN2O/c1-2-3-7(4-5-13)15-9(11)8(6-14-15)10(12)16/h2,4-7H,1,3H2
InChIKeyRBFYIOSUWCJSCG-UHFFFAOYSA-N
MW263.10 g/mol
LogP3.52
Rot. Bonds5

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

5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride (PubChem CID 87233304) has the molecular formula C10H9Cl2FN2O and a molecular weight of 263.10 g/mol. Its IUPAC name is 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
PubChem CID87233304
Molecular FormulaC10H9Cl2FN2O
Molecular Weight263.10 g/mol
Exact Mass262.01
IUPAC Name5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride
SMILESC=CCC(C=CF)n1ncc(C(=O)Cl)c1Cl
InChIInChI=1S/C10H9Cl2FN2O/c1-2-3-7(4-5-13)15-9(11)8(6-14-15)10(12)16/h2,4-7H,1,3H2
InChIKeyRBFYIOSUWCJSCG-UHFFFAOYSA-N
XLogP3.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.10
LogP ≤ 53.52
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 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The IUPAC name of 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride (CID 87233304) is 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride.
What is the SMILES notation for 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The canonical SMILES for 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride is C=CCC(C=CF)n1ncc(C(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
The InChIKey is RBFYIOSUWCJSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FN2O/c1-2-3-7(4-5-13)15-9(11)8(6-14-15)10(12)16/h2,4-7H,1,3H2.
What are the key properties of 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride?
5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride has a molecular weight of 263.10 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1-fluorohexa-1,5-dien-3-yl)pyrazole-4-carbonyl chloride is sourced from PubChem (CID 87233304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).