3-chloro-1-methylpyrazole-5-carbonyl chloride

C5H4Cl2N2O — CID 18970462

IUPAC3-chloro-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(Cl)cc1C(=O)Cl
InChIInChI=1S/C5H4Cl2N2O/c1-9-3(5(7)10)2-4(6)8-9/h2H,1H3
InChIKeyVFZHBVZIQASVCW-UHFFFAOYSA-N
MW179.01 g/mol
LogP1.45
Rot. Bonds1

About 3-chloro-1-methylpyrazole-5-carbonyl chloride

3-chloro-1-methylpyrazole-5-carbonyl chloride (PubChem CID 18970462) has the molecular formula C5H4Cl2N2O and a molecular weight of 179.01 g/mol. Its IUPAC name is 3-chloro-1-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-1-methylpyrazole-5-carbonyl chloride
PubChem CID18970462
Molecular FormulaC5H4Cl2N2O
Molecular Weight179.01 g/mol
Exact Mass177.97
IUPAC Name3-chloro-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(Cl)cc1C(=O)Cl
InChIInChI=1S/C5H4Cl2N2O/c1-9-3(5(7)10)2-4(6)8-9/h2H,1H3
InChIKeyVFZHBVZIQASVCW-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.01
LogP ≤ 51.45
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-chloro-1-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 3-chloro-1-methylpyrazole-5-carbonyl chloride (CID 18970462) is 3-chloro-1-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 3-chloro-1-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 3-chloro-1-methylpyrazole-5-carbonyl chloride is Cn1nc(Cl)cc1C(=O)Cl.
What is the InChIKey of 3-chloro-1-methylpyrazole-5-carbonyl chloride?
The InChIKey is VFZHBVZIQASVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2N2O/c1-9-3(5(7)10)2-4(6)8-9/h2H,1H3.
What are the key properties of 3-chloro-1-methylpyrazole-5-carbonyl chloride?
3-chloro-1-methylpyrazole-5-carbonyl chloride has a molecular weight of 179.01 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 18970462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).