1,5-dimethylpyrazole-3-carbonyl chloride

C6H7ClN2O — CID 2776364

IUPAC1,5-dimethylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)nn1C
InChIInChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3
InChIKeyBADBQYAILRGCBB-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.11
Rot. Bonds1

About 1,5-dimethylpyrazole-3-carbonyl chloride

1,5-dimethylpyrazole-3-carbonyl chloride (PubChem CID 2776364) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 1,5-dimethylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1,5-dimethylpyrazole-3-carbonyl chloride
PubChem CID2776364
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name1,5-dimethylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)nn1C
InChIInChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3
InChIKeyBADBQYAILRGCBB-UHFFFAOYSA-N
XLogP1.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.11
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 1,5-dimethylpyrazole-3-carbonyl chloride?
The IUPAC name of 1,5-dimethylpyrazole-3-carbonyl chloride (CID 2776364) is 1,5-dimethylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 1,5-dimethylpyrazole-3-carbonyl chloride?
The canonical SMILES for 1,5-dimethylpyrazole-3-carbonyl chloride is Cc1cc(C(=O)Cl)nn1C.
What is the InChIKey of 1,5-dimethylpyrazole-3-carbonyl chloride?
The InChIKey is BADBQYAILRGCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3.
What are the key properties of 1,5-dimethylpyrazole-3-carbonyl chloride?
1,5-dimethylpyrazole-3-carbonyl chloride has a molecular weight of 158.59 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 2776364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).