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

C27H25N3O4 — CID 135546701

IUPAC3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(OCc3ccccc3)c2)N1CCCO
InChIInChI=1S/C27H25N3O4/c31-15-7-14-30-26(19-10-6-11-20(16-19)34-17-18-8-2-1-3-9-18)23-24(28-29-25(23)27(30)33)21-12-4-5-13-22(21)32/h1-6,8-13,16,26,31-32H,7,14-15,17H2,(H,28,29)
InChIKeySOASHBZWUBXFGG-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.29
Rot. Bonds8

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

3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546701) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546701
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(OCc3ccccc3)c2)N1CCCO
InChIInChI=1S/C27H25N3O4/c31-15-7-14-30-26(19-10-6-11-20(16-19)34-17-18-8-2-1-3-9-18)23-24(28-29-25(23)27(30)33)21-12-4-5-13-22(21)32/h1-6,8-13,16,26,31-32H,7,14-15,17H2,(H,28,29)
InChIKeySOASHBZWUBXFGG-UHFFFAOYSA-N
XLogP4.29
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-ethoxy-4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 663328
4-[4-(3-ethoxy-4-hydroxyphenyl)-6-oxo-3-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16194379
(2,4-Dihydrochromeno[4,3-c]pyrazol-3-yl)(pyrrolidin-1-yl)methanone
CID 16654607
3-(4-ethoxyphenyl)-4,5-diphenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 4205979
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 665962
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 665984
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666157
4-(3-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-isopropoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666534
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666598
3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666602
4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666852
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 666953

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546701) is 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(OCc3ccccc3)c2)N1CCCO.
What is the InChIKey of 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SOASHBZWUBXFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-15-7-14-30-26(19-10-6-11-20(16-19)34-17-18-8-2-1-3-9-18)23-24(28-29-25(23)27(30)33)21-12-4-5-13-22(21)32/h1-6,8-13,16,26,31-32H,7,14-15,17H2,(H,28,29).
What are the key properties of 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 455.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).