2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone

C9H12F2N2O — CID 50896785

IUPAC2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(C)Cn1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-6(2)4-13-5-7(3-12-13)8(14)9(10)11/h3,5-6,9H,4H2,1-2H3
InChIKeySJSTZEWGUCLUTP-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.99
Rot. Bonds4

About 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone

2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone (PubChem CID 50896785) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
PubChem CID50896785
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
SMILESCC(C)Cn1cc(C(=O)C(F)F)cn1
InChIInChI=1S/C9H12F2N2O/c1-6(2)4-13-5-7(3-12-13)8(14)9(10)11/h3,5-6,9H,4H2,1-2H3
InChIKeySJSTZEWGUCLUTP-UHFFFAOYSA-N
XLogP1.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone (CID 50896785) is 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone is CC(C)Cn1cc(C(=O)C(F)F)cn1.
What is the InChIKey of 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
The InChIKey is SJSTZEWGUCLUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-6(2)4-13-5-7(3-12-13)8(14)9(10)11/h3,5-6,9H,4H2,1-2H3.
What are the key properties of 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone?
2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone has a molecular weight of 202.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone is sourced from PubChem (CID 50896785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).