4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H35N3O4 — CID 43859246

IUPAC4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C28H35N3O4/c1-17(2)13-14-35-22-12-9-20(15-23(22)34-6)27-24-25(19-7-10-21(33-5)11-8-19)29-30-26(24)28(32)31(27)16-18(3)4/h7-12,15,17-18,27H,13-14,16H2,1-6H3,(H,29,30)
InChIKeyGXNXQCQTMRZKEH-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.72
Rot. Bonds10

About 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859246) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859246
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C28H35N3O4/c1-17(2)13-14-35-22-12-9-20(15-23(22)34-6)27-24-25(19-7-10-21(33-5)11-8-19)29-30-26(24)28(32)31(27)16-18(3)4/h7-12,15,17-18,27H,13-14,16H2,1-6H3,(H,29,30)
InChIKeyGXNXQCQTMRZKEH-UHFFFAOYSA-N
XLogP5.72
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859259
3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857112
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858845
4-(4-butoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859135
5-tert-butyl-3-(4-methoxyphenyl)-4-[4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859232
3-(4-methoxyphenyl)-5-(2-methylpropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859298
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856469
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555111
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858181
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859246) is 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(OCCC(C)C)c(OC)c2)N(CC(C)C)C3=O)cc1.
What is the InChIKey of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is GXNXQCQTMRZKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-17(2)13-14-35-22-12-9-20(15-23(22)34-6)27-24-25(19-7-10-21(33-5)11-8-19)29-30-26(24)28(32)31(27)16-18(3)4/h7-12,15,17-18,27H,13-14,16H2,1-6H3,(H,29,30).
What are the key properties of 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.61 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).