1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone

C12H10F2N2O — CID 83811631

IUPAC1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C12H10F2N2O/c1-8(17)10-5-15-16(7-10)6-9-2-11(13)4-12(14)3-9/h2-5,7H,6H2,1H3
InChIKeyYREFJHHPYWTKPU-UHFFFAOYSA-N
MW236.22 g/mol
LogP2.41
Rot. Bonds3

About 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone

1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 83811631) has the molecular formula C12H10F2N2O and a molecular weight of 236.22 g/mol. Its IUPAC name is 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID83811631
Molecular FormulaC12H10F2N2O
Molecular Weight236.22 g/mol
Exact Mass236.08
IUPAC Name1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C12H10F2N2O/c1-8(17)10-5-15-16(7-10)6-9-2-11(13)4-12(14)3-9/h2-5,7H,6H2,1H3
InChIKeyYREFJHHPYWTKPU-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 107886857
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethanone
CID 62728179
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
1-(1-ethylpyrazol-4-yl)ethanone
CID 4912928
1-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]ethanone
CID 84659607
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
CID 174281602
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 105408692
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone (CID 83811631) is 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is YREFJHHPYWTKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O/c1-8(17)10-5-15-16(7-10)6-9-2-11(13)4-12(14)3-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone?
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 236.22 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 83811631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).