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

C25H19N3O5 — CID 135948659

IUPAC(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-16-8-6-15(7-9-16)24-21-22(17-3-1-2-4-18(17)30)26-27-23(21)25(31)28(24)12-14-5-10-19-20(11-14)33-13-32-19/h1-11,24,29-30H,12-13H2,(H,26,27)/t24-/m0/s1
InChIKeyMBNYXWWYELYPEF-DEOSSOPVSA-N
MW441.44 g/mol
LogP3.96
Rot. Bonds4

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

(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135948659) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135948659
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H19N3O5/c29-16-8-6-15(7-9-16)24-21-22(17-3-1-2-4-18(17)30)26-27-23(21)25(31)28(24)12-14-5-10-19-20(11-14)33-13-32-19/h1-11,24,29-30H,12-13H2,(H,26,27)/t24-/m0/s1
InChIKeyMBNYXWWYELYPEF-DEOSSOPVSA-N
XLogP3.96
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858233
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856405
(4S)-5-benzyl-3-(2-hydroxy-4-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784031
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-(1,3-benzodioxol-5-ylmethyl)-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855874
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2035933
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675339

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135948659) is (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MBNYXWWYELYPEF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-16-8-6-15(7-9-16)24-21-22(17-3-1-2-4-18(17)30)26-27-23(21)25(31)28(24)12-14-5-10-19-20(11-14)33-13-32-19/h1-11,24,29-30H,12-13H2,(H,26,27)/t24-/m0/s1.
What are the key properties of (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 441.44 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).