1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone

C7H7ClF2N2O — CID 71008659

IUPAC1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(CC(F)F)cc1Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)7-5(8)2-12(11-7)3-6(9)10/h2,6H,3H2,1H3
InChIKeyPSAOUWMXBQXYKR-UHFFFAOYSA-N
MW208.59 g/mol
LogP2.00
Rot. Bonds3

About 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone

1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone (PubChem CID 71008659) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone
PubChem CID71008659
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(CC(F)F)cc1Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)7-5(8)2-12(11-7)3-6(9)10/h2,6H,3H2,1H3
InChIKeyPSAOUWMXBQXYKR-UHFFFAOYSA-N
XLogP2.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone (CID 71008659) is 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(CC(F)F)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone?
The InChIKey is PSAOUWMXBQXYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c1-4(13)7-5(8)2-12(11-7)3-6(9)10/h2,6H,3H2,1H3.
What are the key properties of 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone?
1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone has a molecular weight of 208.59 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2,2-difluoroethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 71008659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).