1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone

C7H7ClF2N2O — CID 123610176

IUPAC1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1[nH]ncc1CC(F)(F)Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)6-5(3-11-12-6)2-7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyHFUDDUSHQBDLCO-UHFFFAOYSA-N
MW208.59 g/mol
LogP1.99
Rot. Bonds3

About 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone

1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone (PubChem CID 123610176) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone
PubChem CID123610176
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone
SMILESCC(=O)c1[nH]ncc1CC(F)(F)Cl
InChIInChI=1S/C7H7ClF2N2O/c1-4(13)6-5(3-11-12-6)2-7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKeyHFUDDUSHQBDLCO-UHFFFAOYSA-N
XLogP1.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone (CID 123610176) is 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone is CC(=O)c1[nH]ncc1CC(F)(F)Cl.
What is the InChIKey of 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone?
The InChIKey is HFUDDUSHQBDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c1-4(13)6-5(3-11-12-6)2-7(8,9)10/h3H,2H2,1H3,(H,11,12).
What are the key properties of 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone?
1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone has a molecular weight of 208.59 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-2,2-difluoroethyl)-1H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 123610176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).