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

C31H33N3O5 — CID 43855788

IUPAC5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H33N3O5/c1-5-17-39-24-14-12-22(19-26(24)38-4)30-27-28(21-9-7-6-8-10-21)32-33-29(27)31(35)34(30)16-15-20-11-13-23(36-2)25(18-20)37-3/h6-14,18-19,30H,5,15-17H2,1-4H3,(H,32,33)
InChIKeySMWOWHOFOIMROG-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.68
Rot. Bonds11

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

5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855788) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855788
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C31H33N3O5/c1-5-17-39-24-14-12-22(19-26(24)38-4)30-27-28(21-9-7-6-8-10-21)32-33-29(27)31(35)34(30)16-15-20-11-13-23(36-2)25(18-20)37-3/h6-14,18-19,30H,5,15-17H2,1-4H3,(H,32,33)
InChIKeySMWOWHOFOIMROG-UHFFFAOYSA-N
XLogP5.68
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
4-(4-butoxy-3-methoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855920
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
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
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858122
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
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-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546689
(4R)-4-(4-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 94860220

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855788) is 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SMWOWHOFOIMROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-5-17-39-24-14-12-22(19-26(24)38-4)30-27-28(21-9-7-6-8-10-21)32-33-29(27)31(35)34(30)16-15-20-11-13-23(36-2)25(18-20)37-3/h6-14,18-19,30H,5,15-17H2,1-4H3,(H,32,33).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 527.62 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-propoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).