2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

C25H22Cl2N4O2 — CID 90502180

IUPAC2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccc(Cl)cc2Cl)C3)c(C)c1
InChIInChI=1S/C25H22Cl2N4O2/c1-16-5-7-22(17(2)11-16)31-25(29-9-3-4-10-29)19-13-30(14-21(19)28-31)24(32)15-33-23-8-6-18(26)12-20(23)27/h3-12H,13-15H2,1-2H3
InChIKeyQLBNOKZWZVAOPZ-UHFFFAOYSA-N
MW481.38 g/mol
LogP5.51
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (PubChem CID 90502180) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
PubChem CID90502180
Molecular FormulaC25H22Cl2N4O2
Molecular Weight481.38 g/mol
Exact Mass480.11
IUPAC Name2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccc(Cl)cc2Cl)C3)c(C)c1
InChIInChI=1S/C25H22Cl2N4O2/c1-16-5-7-22(17(2)11-16)31-25(29-9-3-4-10-29)19-13-30(14-21(19)28-31)24(32)15-33-23-8-6-18(26)12-20(23)27/h3-12H,13-15H2,1-2H3
InChIKeyQLBNOKZWZVAOPZ-UHFFFAOYSA-N
XLogP5.51
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
CID 90502390
4-chloro-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 90501914
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
(2,6-difluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501948
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
1-(2-tert-butyl-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(4-fluorophenoxy)ethanone
CID 90501349

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (CID 90502180) is 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccc(Cl)cc2Cl)C3)c(C)c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The InChIKey is QLBNOKZWZVAOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c1-16-5-7-22(17(2)11-16)31-25(29-9-3-4-10-29)19-13-30(14-21(19)28-31)24(32)15-33-23-8-6-18(26)12-20(23)27/h3-12H,13-15H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone has a molecular weight of 481.38 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[2-(2,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is sourced from PubChem (CID 90502180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).