(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O5 — CID 136767459

IUPAC(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCc1ccccc1
InChIInChI=1S/C28H27N3O5/c1-35-23-16-19(12-13-22(23)36-17-18-8-3-2-4-9-18)27-24-25(20-10-5-6-11-21(20)33)29-30-26(24)28(34)31(27)14-7-15-32/h2-6,8-13,16,27,32-33H,7,14-15,17H2,1H3,(H,29,30)/t27-/m0/s1
InChIKeyOFPQHZVILVVTAL-MHZLTWQESA-N
MW485.54 g/mol
LogP4.30
Rot. Bonds9

About (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767459) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136767459
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCc1ccccc1
InChIInChI=1S/C28H27N3O5/c1-35-23-16-19(12-13-22(23)36-17-18-8-3-2-4-9-18)27-24-25(20-10-5-6-11-21(20)33)29-30-26(24)28(34)31(27)14-7-15-32/h2-6,8-13,16,27,32-33H,7,14-15,17H2,1H3,(H,29,30)/t27-/m0/s1
InChIKeyOFPQHZVILVVTAL-MHZLTWQESA-N
XLogP4.30
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810814
5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675360
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178
(4R)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767554
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555233
(4R)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767354
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587348
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675181

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767459) is (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCc1ccccc1.
What is the InChIKey of (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OFPQHZVILVVTAL-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N3O5/c1-35-23-16-19(12-13-22(23)36-17-18-8-3-2-4-9-18)27-24-25(20-10-5-6-11-21(20)33)29-30-26(24)28(34)31(27)14-7-15-32/h2-6,8-13,16,27,32-33H,7,14-15,17H2,1H3,(H,29,30)/t27-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 485.54 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).