(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H31N3O4 — CID 136767381

IUPAC(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1
InChIInChI=1S/C26H31N3O4/c1-4-14-33-19-10-7-9-18(16-19)25-22-23(20-11-5-6-12-21(20)30)27-28-24(22)26(31)29(25)13-8-15-32-17(2)3/h5-7,9-12,16-17,25,30H,4,8,13-15H2,1-3H3,(H,27,28)/t25-/m0/s1
InChIKeyMRMCHFNYEXYBPS-VWLOTQADSA-N
MW449.55 g/mol
LogP4.93
Rot. Bonds10

About (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767381) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136767381
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1
InChIInChI=1S/C26H31N3O4/c1-4-14-33-19-10-7-9-18(16-19)25-22-23(20-11-5-6-12-21(20)30)27-28-24(22)26(31)29(25)13-8-15-32-17(2)3/h5-7,9-12,16-17,25,30H,4,8,13-15H2,1-3H3,(H,27,28)/t25-/m0/s1
InChIKeyMRMCHFNYEXYBPS-VWLOTQADSA-N
XLogP4.93
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyphenyl)-4-(3-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555149
(4R)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2032771
(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586648
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902905
3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555144
(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833902
(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784081
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555218
(4S)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767441
(4R)-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902877
3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555151

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767381) is (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)c1.
What is the InChIKey of (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MRMCHFNYEXYBPS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-14-33-19-10-7-9-18(16-19)25-22-23(20-11-5-6-12-21(20)30)27-28-24(22)26(31)29(25)13-8-15-32-17(2)3/h5-7,9-12,16-17,25,30H,4,8,13-15H2,1-3H3,(H,27,28)/t25-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 449.55 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).