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

C26H26N4O3 — CID 90501780

IUPAC2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-18-7-6-8-20(13-18)30-26(28-11-4-5-12-28)21-16-29(17-22(21)27-30)25(31)15-19-9-10-23(32-2)24(14-19)33-3/h4-14H,15-17H2,1-3H3
InChIKeyFCCFJEHRVDFKPN-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.07
Rot. Bonds6

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

2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (PubChem CID 90501780) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
PubChem CID90501780
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
SMILESCOc1ccc(CC(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OC
InChIInChI=1S/C26H26N4O3/c1-18-7-6-8-20(13-18)30-26(28-11-4-5-12-28)21-16-29(17-22(21)27-30)25(31)15-19-9-10-23(32-2)24(14-19)33-3/h4-14H,15-17H2,1-3H3
InChIKeyFCCFJEHRVDFKPN-UHFFFAOYSA-N
XLogP4.07
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501610
(2,3-dimethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501721
(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501724
(5-bromofuran-2-yl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501793
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 90501627
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
2-(3-methylphenoxy)-1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501984
2-ethoxy-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501482
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 90501816
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
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 108935035

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone (CID 90501780) is 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is COc1ccc(CC(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
The InChIKey is FCCFJEHRVDFKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-18-7-6-8-20(13-18)30-26(28-11-4-5-12-28)21-16-29(17-22(21)27-30)25(31)15-19-9-10-23(32-2)24(14-19)33-3/h4-14H,15-17H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone has a molecular weight of 442.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone is sourced from PubChem (CID 90501780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).