2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone

C6H5ClF2N2O — CID 122241058

IUPAC2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(CCl)c1cnn(C(F)F)c1
InChIInChI=1S/C6H5ClF2N2O/c7-1-5(12)4-2-10-11(3-4)6(8)9/h2-3,6H,1H2
InChIKeyNFNPOBANNXJGDK-UHFFFAOYSA-N
MW194.57 g/mol
LogP1.70
Rot. Bonds3

About 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone

2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone (PubChem CID 122241058) has the molecular formula C6H5ClF2N2O and a molecular weight of 194.57 g/mol. Its IUPAC name is 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
PubChem CID122241058
Molecular FormulaC6H5ClF2N2O
Molecular Weight194.57 g/mol
Exact Mass194.01
IUPAC Name2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone
SMILESO=C(CCl)c1cnn(C(F)F)c1
InChIInChI=1S/C6H5ClF2N2O/c7-1-5(12)4-2-10-11(3-4)6(8)9/h2-3,6H,1H2
InChIKeyNFNPOBANNXJGDK-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.57
LogP ≤ 51.70
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-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone (CID 122241058) is 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone is O=C(CCl)c1cnn(C(F)F)c1.
What is the InChIKey of 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
The InChIKey is NFNPOBANNXJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClF2N2O/c7-1-5(12)4-2-10-11(3-4)6(8)9/h2-3,6H,1H2.
What are the key properties of 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone?
2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone has a molecular weight of 194.57 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(difluoromethyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 122241058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).