1-ethyl-5-fluoropyrazole-4-carbonyl chloride

C6H6ClFN2O — CID 90480915

IUPAC1-ethyl-5-fluoropyrazole-4-carbonyl chloride
SMILESCCn1ncc(C(=O)Cl)c1F
InChIInChI=1S/C6H6ClFN2O/c1-2-10-6(8)4(3-9-10)5(7)11/h3H,2H2,1H3
InChIKeyRONGSXXHBMJZRY-UHFFFAOYSA-N
MW176.58 g/mol
LogP1.42
Rot. Bonds2

About 1-ethyl-5-fluoropyrazole-4-carbonyl chloride

1-ethyl-5-fluoropyrazole-4-carbonyl chloride (PubChem CID 90480915) has the molecular formula C6H6ClFN2O and a molecular weight of 176.58 g/mol. Its IUPAC name is 1-ethyl-5-fluoropyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name1-ethyl-5-fluoropyrazole-4-carbonyl chloride
PubChem CID90480915
Molecular FormulaC6H6ClFN2O
Molecular Weight176.58 g/mol
Exact Mass176.02
IUPAC Name1-ethyl-5-fluoropyrazole-4-carbonyl chloride
SMILESCCn1ncc(C(=O)Cl)c1F
InChIInChI=1S/C6H6ClFN2O/c1-2-10-6(8)4(3-9-10)5(7)11/h3H,2H2,1H3
InChIKeyRONGSXXHBMJZRY-UHFFFAOYSA-N
XLogP1.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.58
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-fluoropyrazole-4-carbonyl chloride?
The IUPAC name of 1-ethyl-5-fluoropyrazole-4-carbonyl chloride (CID 90480915) is 1-ethyl-5-fluoropyrazole-4-carbonyl chloride.
What is the SMILES notation for 1-ethyl-5-fluoropyrazole-4-carbonyl chloride?
The canonical SMILES for 1-ethyl-5-fluoropyrazole-4-carbonyl chloride is CCn1ncc(C(=O)Cl)c1F.
What is the InChIKey of 1-ethyl-5-fluoropyrazole-4-carbonyl chloride?
The InChIKey is RONGSXXHBMJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClFN2O/c1-2-10-6(8)4(3-9-10)5(7)11/h3H,2H2,1H3.
What are the key properties of 1-ethyl-5-fluoropyrazole-4-carbonyl chloride?
1-ethyl-5-fluoropyrazole-4-carbonyl chloride has a molecular weight of 176.58 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-fluoropyrazole-4-carbonyl chloride is sourced from PubChem (CID 90480915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).