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

C26H26N4O2 — CID 90502390

IUPAC1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccccc2C)C3)cc1C
InChIInChI=1S/C26H26N4O2/c1-18-10-11-21(14-20(18)3)30-26(28-12-6-7-13-28)22-15-29(16-23(22)27-30)25(31)17-32-24-9-5-4-8-19(24)2/h4-14H,15-17H2,1-3H3
InChIKeyCHDMVXHBIJPBGC-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.51
Rot. Bonds5

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

1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 90502390) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
PubChem CID90502390
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccccc2C)C3)cc1C
InChIInChI=1S/C26H26N4O2/c1-18-10-11-21(14-20(18)3)30-26(28-12-6-7-13-28)22-15-29(16-23(22)27-30)25(31)17-32-24-9-5-4-8-19(24)2/h4-14H,15-17H2,1-3H3
InChIKeyCHDMVXHBIJPBGC-UHFFFAOYSA-N
XLogP4.51
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzylsulfanyl-1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90502396
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
2-ethoxy-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501482
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
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
CID 90502434
1-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylethanone
CID 90501990
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 90502265
2-(3-methoxyphenyl)-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501610
(4-fluorophenyl)-[2-(2-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501940
(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501724
(2,3-dimethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501721
3-cyclohexyl-1-[2-(4-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
CID 90501477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone (CID 90502390) is 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone is Cc1ccc(-n2nc3c(c2-n2cccc2)CN(C(=O)COc2ccccc2C)C3)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is CHDMVXHBIJPBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-18-10-11-21(14-20(18)3)30-26(28-12-6-7-13-28)22-15-29(16-23(22)27-30)25(31)17-32-24-9-5-4-8-19(24)2/h4-14H,15-17H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone?
1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 426.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 90502390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).