5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H29N3O3 — CID 43856217

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H29N3O3/c1-18-5-10-21(11-6-18)26-25-27(31-30-26)29(33)32(28(25)22-12-7-19(2)8-13-22)16-15-20-9-14-23(34-3)24(17-20)35-4/h5-14,17,28H,15-16H2,1-4H3,(H,30,31)
InChIKeyUGLKVGMIOBJJME-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.50
Rot. Bonds7

About 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856217) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856217
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(C)cc2)cc1OC
InChIInChI=1S/C29H29N3O3/c1-18-5-10-21(11-6-18)26-25-27(31-30-26)29(33)32(28(25)22-12-7-19(2)8-13-22)16-15-20-9-14-23(34-3)24(17-20)35-4/h5-14,17,28H,15-16H2,1-4H3,(H,30,31)
InChIKeyUGLKVGMIOBJJME-UHFFFAOYSA-N
XLogP5.50
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856479
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
(4R)-4-(4-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 94860220
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4859941
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855788
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858122
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856356

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856217) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3C2c2ccc(C)cc2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UGLKVGMIOBJJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-18-5-10-21(11-6-18)26-25-27(31-30-26)29(33)32(28(25)22-12-7-19(2)8-13-22)16-15-20-9-14-23(34-3)24(17-20)35-4/h5-14,17,28H,15-16H2,1-4H3,(H,30,31).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 467.57 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).