1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride

C7H8ClFN2O — CID 154641453

IUPAC1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(F)c1C(=O)Cl
InChIInChI=1S/C7H8ClFN2O/c1-3-11-6(7(8)12)5(9)4(2)10-11/h3H2,1-2H3
InChIKeyBNLDXTDOJNMEHX-UHFFFAOYSA-N
MW190.60 g/mol
LogP1.73
Rot. Bonds2

About 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride

1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride (PubChem CID 154641453) has the molecular formula C7H8ClFN2O and a molecular weight of 190.60 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride
PubChem CID154641453
Molecular FormulaC7H8ClFN2O
Molecular Weight190.60 g/mol
Exact Mass190.03
IUPAC Name1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(F)c1C(=O)Cl
InChIInChI=1S/C7H8ClFN2O/c1-3-11-6(7(8)12)5(9)4(2)10-11/h3H2,1-2H3
InChIKeyBNLDXTDOJNMEHX-UHFFFAOYSA-N
XLogP1.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.60
LogP ≤ 51.73
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-4-fluoro-3-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride (CID 154641453) is 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride is CCn1nc(C)c(F)c1C(=O)Cl.
What is the InChIKey of 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride?
The InChIKey is BNLDXTDOJNMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFN2O/c1-3-11-6(7(8)12)5(9)4(2)10-11/h3H2,1-2H3.
What are the key properties of 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride?
1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride has a molecular weight of 190.60 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 154641453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).