2-chloro-1-(2-methylpyrazol-3-yl)ethanone

C6H7ClN2O — CID 53416721

IUPAC2-chloro-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)CCl
InChIInChI=1S/C6H7ClN2O/c1-9-5(2-3-8-9)6(10)4-7/h2-3H,4H2,1H3
InChIKeyOLWHWHMELLDQPV-UHFFFAOYSA-N
MW158.59 g/mol
LogP0.84
Rot. Bonds2

About 2-chloro-1-(2-methylpyrazol-3-yl)ethanone

2-chloro-1-(2-methylpyrazol-3-yl)ethanone (PubChem CID 53416721) has the molecular formula C6H7ClN2O and a molecular weight of 158.59 g/mol. Its IUPAC name is 2-chloro-1-(2-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methylpyrazol-3-yl)ethanone
PubChem CID53416721
Molecular FormulaC6H7ClN2O
Molecular Weight158.59 g/mol
Exact Mass158.02
IUPAC Name2-chloro-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)CCl
InChIInChI=1S/C6H7ClN2O/c1-9-5(2-3-8-9)6(10)4-7/h2-3H,4H2,1H3
InChIKeyOLWHWHMELLDQPV-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methylpyrazol-3-yl)ethanone (CID 53416721) is 2-chloro-1-(2-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methylpyrazol-3-yl)ethanone is Cn1nccc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2-methylpyrazol-3-yl)ethanone?
The InChIKey is OLWHWHMELLDQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O/c1-9-5(2-3-8-9)6(10)4-7/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(2-methylpyrazol-3-yl)ethanone?
2-chloro-1-(2-methylpyrazol-3-yl)ethanone has a molecular weight of 158.59 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 53416721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).