4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H28N4O4 — CID 135546750

IUPAC4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H28N4O4/c1-4-35-22-11-9-19(14-23(22)36-5-2)27-24-25(20-13-17(3)8-10-21(20)33)30-31-26(24)28(34)32(27)16-18-7-6-12-29-15-18/h6-15,27,33H,4-5,16H2,1-3H3,(H,30,31)
InChIKeyADEJAQBPZYUDSQ-UHFFFAOYSA-N
MW484.56 g/mol
LogP5.03
Rot. Bonds8

About 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546750) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546750
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H28N4O4/c1-4-35-22-11-9-19(14-23(22)36-5-2)27-24-25(20-13-17(3)8-10-21(20)33)30-31-26(24)28(34)32(27)16-18-7-6-12-29-15-18/h6-15,27,33H,4-5,16H2,1-3H3,(H,30,31)
InChIKeyADEJAQBPZYUDSQ-UHFFFAOYSA-N
XLogP5.03
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(2-HO-3-Meo-benzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135497984
4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16194379
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 54582156
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 665984
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666157
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666598
(3E)-3-(3-chloro-4-methyl-6-oxocyclohexa-2,4-dien-1-ylidene)-4-(3,4-dimethoxyphenyl)-5-(pyridin-3-ylmethyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one
CID 666763
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666953
4-(3,4-Dimethoxyphenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 2890146
4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 4885650
3-(5-Chloro-2-hydroxy-4-methyl-phenyl)-4-(3-methoxy-phenyl)-5-pyridin-3-ylmethyl-4,5-dihydro-1H-pyrro lo[3,4-c]pyrazol-6-one
CID 4885943

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546750) is 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ADEJAQBPZYUDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-4-35-22-11-9-19(14-23(22)36-5-2)27-24-25(20-13-17(3)8-10-21(20)33)30-31-26(24)28(34)32(27)16-18-7-6-12-29-15-18/h6-15,27,33H,4-5,16H2,1-3H3,(H,30,31).
What are the key properties of 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 484.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).