(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H21N3O6 — CID 135948656

IUPAC(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C26H21N3O6/c1-33-20-11-15(7-8-18(20)31)25-22-23(16-4-2-3-5-17(16)30)27-28-24(22)26(32)29(25)12-14-6-9-19-21(10-14)35-13-34-19/h2-11,25,30-31H,12-13H2,1H3,(H,27,28)/t25-/m1/s1
InChIKeyWKVAKIGFUWXURL-RUZDIDTESA-N
MW471.47 g/mol
LogP3.97
Rot. Bonds5

About (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135948656) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135948656
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C26H21N3O6/c1-33-20-11-15(7-8-18(20)31)25-22-23(16-4-2-3-5-17(16)30)27-28-24(22)26(32)29(25)12-14-6-9-19-21(10-14)35-13-34-19/h2-11,25,30-31H,12-13H2,1H3,(H,27,28)/t25-/m1/s1
InChIKeyWKVAKIGFUWXURL-RUZDIDTESA-N
XLogP3.97
TPSA117.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948659
5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657188
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857542
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783792
4-(4-butoxy-3-methoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675314
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
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856405
5-(1,3-benzodioxol-5-ylmethyl)-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855874
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-5-(pyridin-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56959472

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135948656) is (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is WKVAKIGFUWXURL-RUZDIDTESA-N. The full InChI is InChI=1S/C26H21N3O6/c1-33-20-11-15(7-8-18(20)31)25-22-23(16-4-2-3-5-17(16)30)27-28-24(22)26(32)29(25)12-14-6-9-19-21(10-14)35-13-34-19/h2-11,25,30-31H,12-13H2,1H3,(H,27,28)/t25-/m1/s1.
What are the key properties of (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 471.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135948656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).