(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

C31H31N3O5S — CID 98208835

IUPAC(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc([C@H]2c3c(-c4ccc(C)cc4)nn([C@H]4CCS(=O)(=O)C4)c3C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C31H31N3O5S/c1-3-39-26-17-23(13-14-25(26)35)29-27-28(22-11-9-20(2)10-12-22)32-34(24-15-16-40(37,38)19-24)30(27)31(36)33(29)18-21-7-5-4-6-8-21/h4-14,17,24,29,35H,3,15-16,18-19H2,1-2H3/t24-,29-/m0/s1
InChIKeyKMPSVPTZQXOXLZ-OUTSHDOLSA-N
MW557.67 g/mol
LogP5.07
Rot. Bonds7

About (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one

(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 98208835) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID98208835
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Name(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc([C@H]2c3c(-c4ccc(C)cc4)nn([C@H]4CCS(=O)(=O)C4)c3C(=O)N2Cc2ccccc2)ccc1O
InChIInChI=1S/C31H31N3O5S/c1-3-39-26-17-23(13-14-25(26)35)29-27-28(22-11-9-20(2)10-12-22)32-34(24-15-16-40(37,38)19-24)30(27)31(36)33(29)18-21-7-5-4-6-8-21/h4-14,17,24,29,35H,3,15-16,18-19H2,1-2H3/t24-,29-/m0/s1
InChIKeyKMPSVPTZQXOXLZ-OUTSHDOLSA-N
XLogP5.07
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one with MolForge

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Related Compounds

5-benzyl-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855512
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858727
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571341
5-cyclopentyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856591
(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 39835089
5-cyclohexyl-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856586
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144062
5-[(2-chlorophenyl)methyl]-4-(3-ethoxy-4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855510
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571340
5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 56959193
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856580
(2R)-2-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-3-[(4-methylphenyl)methyl]-1,2-dihydroquinazolin-4-one
CID 41218859

Frequently Asked Questions

What is the IUPAC name of (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 98208835) is (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is CCOc1cc([C@H]2c3c(-c4ccc(C)cc4)nn([C@H]4CCS(=O)(=O)C4)c3C(=O)N2Cc2ccccc2)ccc1O.
What is the InChIKey of (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KMPSVPTZQXOXLZ-OUTSHDOLSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-3-39-26-17-23(13-14-25(26)35)29-27-28(22-11-9-20(2)10-12-22)32-34(24-15-16-40(37,38)19-24)30(27)31(36)33(29)18-21-7-5-4-6-8-21/h4-14,17,24,29,35H,3,15-16,18-19H2,1-2H3/t24-,29-/m0/s1.
What are the key properties of (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one?
(4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 557.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 98208835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).