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

C29H29N3O5 — CID 43855367

IUPAC4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H29N3O5/c1-34-21-12-10-18(16-23(21)36-3)14-15-32-28(20-11-13-22(35-2)24(17-20)37-4)25-26(19-8-6-5-7-9-19)30-31-27(25)29(32)33/h5-13,16-17,28H,14-15H2,1-4H3,(H,30,31)
InChIKeyXVUIRVFGLVGCSR-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.90
Rot. Bonds9

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

4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855367) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855367
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C29H29N3O5/c1-34-21-12-10-18(16-23(21)36-3)14-15-32-28(20-11-13-22(35-2)24(17-20)37-4)25-26(19-8-6-5-7-9-19)30-31-27(25)29(32)33/h5-13,16-17,28H,14-15H2,1-4H3,(H,30,31)
InChIKeyXVUIRVFGLVGCSR-UHFFFAOYSA-N
XLogP4.90
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855788
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855380
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-(4-butoxy-3-methoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855920
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461
(4R)-4-(4-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 94860220
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953
4-(2,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855350

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855367) is 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4)c3C2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XVUIRVFGLVGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-34-21-12-10-18(16-23(21)36-3)14-15-32-28(20-11-13-22(35-2)24(17-20)37-4)25-26(19-8-6-5-7-9-19)30-31-27(25)29(32)33/h5-13,16-17,28H,14-15H2,1-4H3,(H,30,31).
What are the key properties of 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 499.57 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).