2-chloro-1-pyrazol-1-ylethanone

C5H5ClN2O — CID 3140850

IUPAC2-chloro-1-pyrazol-1-ylethanone
SMILESO=C(CCl)n1cccn1
InChIInChI=1S/C5H5ClN2O/c6-4-5(9)8-3-1-2-7-8/h1-3H,4H2
InChIKeyGQXWKFSCBLCMJX-UHFFFAOYSA-N
MW144.56 g/mol
LogP0.76
Rot. Bonds1

About 2-chloro-1-pyrazol-1-ylethanone

2-chloro-1-pyrazol-1-ylethanone (PubChem CID 3140850) has the molecular formula C5H5ClN2O and a molecular weight of 144.56 g/mol. Its IUPAC name is 2-chloro-1-pyrazol-1-ylethanone.

Molecular Properties

Compound Name2-chloro-1-pyrazol-1-ylethanone
PubChem CID3140850
Molecular FormulaC5H5ClN2O
Molecular Weight144.56 g/mol
Exact Mass144.01
IUPAC Name2-chloro-1-pyrazol-1-ylethanone
SMILESO=C(CCl)n1cccn1
InChIInChI=1S/C5H5ClN2O/c6-4-5(9)8-3-1-2-7-8/h1-3H,4H2
InChIKeyGQXWKFSCBLCMJX-UHFFFAOYSA-N
XLogP0.76
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.76
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-pyrazol-1-ylethanone?
The IUPAC name of 2-chloro-1-pyrazol-1-ylethanone (CID 3140850) is 2-chloro-1-pyrazol-1-ylethanone.
What is the SMILES notation for 2-chloro-1-pyrazol-1-ylethanone?
The canonical SMILES for 2-chloro-1-pyrazol-1-ylethanone is O=C(CCl)n1cccn1.
What is the InChIKey of 2-chloro-1-pyrazol-1-ylethanone?
The InChIKey is GQXWKFSCBLCMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O/c6-4-5(9)8-3-1-2-7-8/h1-3H,4H2.
What are the key properties of 2-chloro-1-pyrazol-1-ylethanone?
2-chloro-1-pyrazol-1-ylethanone has a molecular weight of 144.56 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-pyrazol-1-ylethanone is sourced from PubChem (CID 3140850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).