1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone

C20H15Cl3N2O3 — CID 13252392

IUPAC1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
SMILESCc1nn(C)c(OCC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl3N2O3/c1-11-18(19(27)15-8-7-14(22)9-16(15)23)20(25(2)24-11)28-10-17(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3
InChIKeyNNIVHSIIWWZVCS-UHFFFAOYSA-N
MW437.71 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone

1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone (PubChem CID 13252392) has the molecular formula C20H15Cl3N2O3 and a molecular weight of 437.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
PubChem CID13252392
Molecular FormulaC20H15Cl3N2O3
Molecular Weight437.71 g/mol
Exact Mass436.01
IUPAC Name1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone
SMILESCc1nn(C)c(OCC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl3N2O3/c1-11-18(19(27)15-8-7-14(22)9-16(15)23)20(25(2)24-11)28-10-17(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3
InChIKeyNNIVHSIIWWZVCS-UHFFFAOYSA-N
XLogP5.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] carbonate
CID 13002616
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] propanoate
CID 12912156
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methanesulfonate
CID 12912181
[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl] ethylsulfanylformate
CID 12912178
[5-(3-anilinopropoxy)-1,3-dimethylpyrazol-4-yl]-(2,4-dichlorophenyl)methanone
CID 13277512
(benzhydrylideneamino) 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 174716259
2-[4-(2-chloro-3,5-dimethyl-4-methylsulfonylbenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-1-phenylethanone
CID 54458052
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[2-(N-prop-2-enylanilino)ethoxy]pyrazol-4-yl]methanone
CID 13361381
(2,4-dichlorophenyl)-[1,3-dimethyl-5-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 54418109
2-[1,3-dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-5-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
2-[1,3-dimethyl-4-(2,3,5-trimethyl-4-methylsulfonylbenzoyl)pyrazol-5-yl]oxy-1-phenylethanone
CID 54056645
4-chloro-1-[4-(4-chloro-2-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl]oxy-3,3-dimethylbutan-2-one
CID 12880057

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone (CID 13252392) is 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone is Cc1nn(C)c(OCC(=O)c2ccc(Cl)cc2)c1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone?
The InChIKey is NNIVHSIIWWZVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O3/c1-11-18(19(27)15-8-7-14(22)9-16(15)23)20(25(2)24-11)28-10-17(26)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone?
1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone has a molecular weight of 437.71 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-(2,4-dichlorobenzoyl)-1,3-dimethylpyrazol-5-yl]oxyethanone is sourced from PubChem (CID 13252392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).