4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

C25H25N3O4 — CID 74827399

IUPAC4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2NNC3C(=O)N(c4ccccc4)C(c4ccc(O)c(OC)c4)C32)c1
InChIInChI=1S/C25H25N3O4/c1-31-18-10-6-7-15(13-18)22-21-23(27-26-22)25(30)28(17-8-4-3-5-9-17)24(21)16-11-12-19(29)20(14-16)32-2/h3-14,21-24,26-27,29H,1-2H3
InChIKeyFMNYZNMDJAGKFL-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.33
Rot. Bonds5

About 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one

4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 74827399) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID74827399
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1cccc(C2NNC3C(=O)N(c4ccccc4)C(c4ccc(O)c(OC)c4)C32)c1
InChIInChI=1S/C25H25N3O4/c1-31-18-10-6-7-15(13-18)22-21-23(27-26-22)25(30)28(17-8-4-3-5-9-17)24(21)16-11-12-19(29)20(14-16)32-2/h3-14,21-24,26-27,29H,1-2H3
InChIKeyFMNYZNMDJAGKFL-UHFFFAOYSA-N
XLogP3.33
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one (CID 74827399) is 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is COc1cccc(C2NNC3C(=O)N(c4ccccc4)C(c4ccc(O)c(OC)c4)C32)c1.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is FMNYZNMDJAGKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-31-18-10-6-7-15(13-18)22-21-23(27-26-22)25(30)28(17-8-4-3-5-9-17)24(21)16-11-12-19(29)20(14-16)32-2/h3-14,21-24,26-27,29H,1-2H3.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one?
4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 431.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-5-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 74827399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).