2-ethylpyrazole-3-carbonyl chloride

C6H7ClN2O — CID 3164933

IUPAC2-ethylpyrazole-3-carbonyl chloride
SMILESCCn1nccc1C(=O)Cl
InChIInChI=1S/C6H7ClN2O/c1-2-9-5(6(7)10)3-4-8-9/h3-4H,2H2,1H3
InChIKeyYBJYEXJPLMKAEC-UHFFFAOYSA-N
MW158.59 g/mol
LogP1.28
Rot. Bonds2

About 2-ethylpyrazole-3-carbonyl chloride

2-ethylpyrazole-3-carbonyl chloride (PubChem CID 3164933) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 2-ethylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name2-ethylpyrazole-3-carbonyl chloride
PubChem CID3164933
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name2-ethylpyrazole-3-carbonyl chloride
SMILESCCn1nccc1C(=O)Cl
InChIInChI=1S/C6H7ClN2O/c1-2-9-5(6(7)10)3-4-8-9/h3-4H,2H2,1H3
InChIKeyYBJYEXJPLMKAEC-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.59
LogP ≤ 51.28
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 2-ethylpyrazole-3-carbonyl chloride?
The IUPAC name of 2-ethylpyrazole-3-carbonyl chloride (CID 3164933) is 2-ethylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 2-ethylpyrazole-3-carbonyl chloride?
The canonical SMILES for 2-ethylpyrazole-3-carbonyl chloride is CCn1nccc1C(=O)Cl.
What is the InChIKey of 2-ethylpyrazole-3-carbonyl chloride?
The InChIKey is YBJYEXJPLMKAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-2-9-5(6(7)10)3-4-8-9/h3-4H,2H2,1H3.
What are the key properties of 2-ethylpyrazole-3-carbonyl chloride?
2-ethylpyrazole-3-carbonyl chloride has a molecular weight of 158.59 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 3164933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).