1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone

C22H22Cl2N2O2 — CID 57443270

IUPAC1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C22H22Cl2N2O2/c1-13(2)18-11-25-26(22-19(23)6-5-7-20(22)24)21(18)12-28-16-8-9-17(15(4)27)14(3)10-16/h5-11,13H,12H2,1-4H3
InChIKeyZVKCJTNHWVBQQR-UHFFFAOYSA-N
MW417.34 g/mol
LogP6.39
Rot. Bonds6

About 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone

1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone (PubChem CID 57443270) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone
PubChem CID57443270
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C22H22Cl2N2O2/c1-13(2)18-11-25-26(22-19(23)6-5-7-20(22)24)21(18)12-28-16-8-9-17(15(4)27)14(3)10-16/h5-11,13H,12H2,1-4H3
InChIKeyZVKCJTNHWVBQQR-UHFFFAOYSA-N
XLogP6.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Chlorophenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455552
3-[(E)-2-[2-chloro-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 118722187
4-[[4-[[2-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-3-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 24779937
1-[3-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]ethanone
CID 59240080
1-[3-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]ethanone
CID 59240090
Ethyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240188
Methyl 2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]benzoate
CID 59240208
1-[2-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone
CID 59240251
1-[4-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]ethanone
CID 59240352
1-[2-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]ethanone
CID 59240366
1-[4-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]ethanone
CID 59240434
1-[3-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]phenyl]ethanone
CID 59240484

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone (CID 57443270) is 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone is CC(=O)c1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone?
The InChIKey is ZVKCJTNHWVBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-13(2)18-11-25-26(22-19(23)6-5-7-20(22)24)21(18)12-28-16-8-9-17(15(4)27)14(3)10-16/h5-11,13H,12H2,1-4H3.
What are the key properties of 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone?
1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone has a molecular weight of 417.34 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]ethanone is sourced from PubChem (CID 57443270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).