2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one

C11H13BrF2N2O — CID 170741151

IUPAC2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one
SMILESCC1(c2cnn(C(F)(F)CBr)c2)CCCC1=O
InChIInChI=1S/C11H13BrF2N2O/c1-10(4-2-3-9(10)17)8-5-15-16(6-8)11(13,14)7-12/h5-6H,2-4,7H2,1H3
InChIKeyWVJQEAIXIAFTQH-UHFFFAOYSA-N
MW307.14 g/mol
LogP2.84
Rot. Bonds3

About 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one

2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one (PubChem CID 170741151) has the molecular formula C11H13BrF2N2O and a molecular weight of 307.14 g/mol. Its IUPAC name is 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one
PubChem CID170741151
Molecular FormulaC11H13BrF2N2O
Molecular Weight307.14 g/mol
Exact Mass306.02
IUPAC Name2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one
SMILESCC1(c2cnn(C(F)(F)CBr)c2)CCCC1=O
InChIInChI=1S/C11H13BrF2N2O/c1-10(4-2-3-9(10)17)8-5-15-16(6-8)11(13,14)7-12/h5-6H,2-4,7H2,1H3
InChIKeyWVJQEAIXIAFTQH-UHFFFAOYSA-N
XLogP2.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.14
LogP ≤ 52.84
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-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one?
The IUPAC name of 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one (CID 170741151) is 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one is CC1(c2cnn(C(F)(F)CBr)c2)CCCC1=O.
What is the InChIKey of 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one?
The InChIKey is WVJQEAIXIAFTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2O/c1-10(4-2-3-9(10)17)8-5-15-16(6-8)11(13,14)7-12/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one?
2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one has a molecular weight of 307.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-1,1-difluoroethyl)pyrazol-4-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 170741151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).