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

C24H27N3O3 — CID 136902872

IUPAC(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-15(2)30-14-6-13-27-23(17-11-9-16(3)10-12-17)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyPPZNTCLKHLDFAM-QHCPKHFHSA-N
MW405.50 g/mol
LogP4.45
Rot. Bonds7

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

(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136902872) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136902872
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C24H27N3O3/c1-15(2)30-14-6-13-27-23(17-11-9-16(3)10-12-17)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyPPZNTCLKHLDFAM-QHCPKHFHSA-N
XLogP4.45
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767357
(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
(4R)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902849
4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555218
3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555144
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888851
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785569
(4R)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2032771
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767381
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-hydroxy-5-methylphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950905

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136902872) is (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PPZNTCLKHLDFAM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15(2)30-14-6-13-27-23(17-11-9-16(3)10-12-17)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 405.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136902872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).