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

C27H28N4O3 — CID 90501724

IUPAC(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCCOc1ccc(C(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OCC
InChIInChI=1S/C27H28N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)27(32)30-17-22-23(18-30)28-31(21-10-8-9-19(3)15-21)26(22)29-13-6-7-14-29/h6-16H,4-5,17-18H2,1-3H3
InChIKeyWXAQCZKRTWRQFP-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.92
Rot. Bonds7

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

(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 90501724) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID90501724
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCCOc1ccc(C(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OCC
InChIInChI=1S/C27H28N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)27(32)30-17-22-23(18-30)28-31(21-10-8-9-19(3)15-21)26(22)29-13-6-7-14-29/h6-16H,4-5,17-18H2,1-3H3
InChIKeyWXAQCZKRTWRQFP-UHFFFAOYSA-N
XLogP4.92
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-dimethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501721
(2-chlorophenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 90501729
2-(3,4-dimethoxyphenyl)-1-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]ethanone
CID 90501780
[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(1,2-oxazol-5-yl)methanone
CID 90501627
(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-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-phenylbutan-1-one
CID 90501787
[2-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(4-methylphenyl)methanone
CID 90502334
[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
3-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carbonyl]chromen-2-one
CID 90501795
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-(3,4-dimethylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(3-nitrophenyl)methanone
CID 90502366

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 90501724) is (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is CCOc1ccc(C(=O)N2Cc3nn(-c4cccc(C)c4)c(-n4cccc4)c3C2)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is WXAQCZKRTWRQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-33-24-12-11-20(16-25(24)34-5-2)27(32)30-17-22-23(18-30)28-31(21-10-8-9-19(3)15-21)26(22)29-13-6-7-14-29/h6-16H,4-5,17-18H2,1-3H3.
What are the key properties of (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
(3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[2-(3-methylphenyl)-3-pyrrol-1-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 90501724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).