3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride

C11H8ClFN2O — CID 83381357

IUPAC3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)Cl
InChIInChI=1S/C11H8ClFN2O/c1-15-10(11(12)16)6-9(14-15)7-2-4-8(13)5-3-7/h2-6H,1H3
InChIKeyXEWVJEQDEDZUCU-UHFFFAOYSA-N
MW238.65 g/mol
LogP2.61
Rot. Bonds2

About 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride

3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride (PubChem CID 83381357) has the molecular formula C11H8ClFN2O and a molecular weight of 238.65 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
PubChem CID83381357
Molecular FormulaC11H8ClFN2O
Molecular Weight238.65 g/mol
Exact Mass238.03
IUPAC Name3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)Cl
InChIInChI=1S/C11H8ClFN2O/c1-15-10(11(12)16)6-9(14-15)7-2-4-8(13)5-3-7/h2-6H,1H3
InChIKeyXEWVJEQDEDZUCU-UHFFFAOYSA-N
XLogP2.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 52.61
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 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride (CID 83381357) is 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride is Cn1nc(-c2ccc(F)cc2)cc1C(=O)Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride?
The InChIKey is XEWVJEQDEDZUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O/c1-15-10(11(12)16)6-9(14-15)7-2-4-8(13)5-3-7/h2-6H,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride?
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride has a molecular weight of 238.65 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 83381357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).