3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H20ClN3O4 — CID 135669837

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ccco1
InChIInChI=1S/C28H20ClN3O4/c29-18-11-12-23(33)22(15-18)25-24-26(31-30-25)28(34)32(16-21-10-5-13-35-21)27(24)17-6-4-9-20(14-17)36-19-7-2-1-3-8-19/h1-15,27,33H,16H2,(H,30,31)
InChIKeyDOYUVVKTHRTNLG-UHFFFAOYSA-N
MW497.94 g/mol
LogP6.57
Rot. Bonds6

About 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669837) has the molecular formula C28H20ClN3O4 and a molecular weight of 497.94 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669837
Molecular FormulaC28H20ClN3O4
Molecular Weight497.94 g/mol
Exact Mass497.11
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ccco1
InChIInChI=1S/C28H20ClN3O4/c29-18-11-12-23(33)22(15-18)25-24-26(31-30-25)28(34)32(16-21-10-5-13-35-21)27(24)17-6-4-9-20(14-17)36-19-7-2-1-3-8-19/h1-15,27,33H,16H2,(H,30,31)
InChIKeyDOYUVVKTHRTNLG-UHFFFAOYSA-N
XLogP6.57
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.94
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657010
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4894939
5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785732
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2035933
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587034
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669962
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670046
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675236
(4S)-4-(3-chlorophenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135921938
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669417

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669837) is 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ccco1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DOYUVVKTHRTNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3O4/c29-18-11-12-23(33)22(15-18)25-24-26(31-30-25)28(34)32(16-21-10-5-13-35-21)27(24)17-6-4-9-20(14-17)36-19-7-2-1-3-8-19/h1-15,27,33H,16H2,(H,30,31).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 497.94 g/mol, XLogP of 6.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-(furan-2-ylmethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).