1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone

C13H12ClFN2O2 — CID 726957

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-8-13(14)9(2)17(16-8)12(18)7-19-11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3
InChIKeyTUJVDHFNBJIDSZ-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.01
Rot. Bonds3

About 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone

1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone (PubChem CID 726957) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
PubChem CID726957
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Cl
InChIInChI=1S/C13H12ClFN2O2/c1-8-13(14)9(2)17(16-8)12(18)7-19-11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3
InChIKeyTUJVDHFNBJIDSZ-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole, 1-(2,4-dichlorophenoxyacetyl)-3,5-dimethyl-
CID 83258
1-(3,5-Dimethylpyrazol-1-yl)-2-(2-methylphenoxy)ethanone
CID 730205
2-(4-chlorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 4825974
2-(4-chlorophenoxy)-1-(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)ethanone
CID 1352732
2-(2-Bromophenoxy)-1-[5-methyl-3-(trifluoromethyl)pyrazolyl]ethan-1-one
CID 1270776
1-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-(4-methylphenoxy)ethan-1-one
CID 755798
1-[(4-fluorophenoxy)acetyl]-3,5-dimethyl-4-(phenylthio)-1H-pyrazole
CID 1185495
2-(2-methoxyphenoxy)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanone
CID 17170096
2-(4-methoxyphenoxy)-1-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanone
CID 17620564
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-2-(2-fluorophenoxy)acetamide
CID 49738312
2-(4-chloro-2-methylphenoxy)-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethanone
CID 753828
Ethanone, 2-(2-fluorophenoxy)-1-(3,5-dimethyl-1-pyrazolyl)-
CID 573326

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone (CID 726957) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone is Cc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone?
The InChIKey is TUJVDHFNBJIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-8-13(14)9(2)17(16-8)12(18)7-19-11-5-3-10(15)4-6-11/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone has a molecular weight of 282.70 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 726957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).