4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H22BrN3O5 — CID 4897897

IUPAC4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc(Br)c1O
InChIInChI=1S/C25H22BrN3O5/c1-12-7-13(2)23(30)16(8-12)20-19-21(28-27-20)25(32)29(11-15-5-4-6-34-15)22(19)14-9-17(26)24(31)18(10-14)33-3/h4-10,22,30-31H,11H2,1-3H3,(H,27,28)
InChIKeyMAJYQGLBNFTPEE-UHFFFAOYSA-N
MW524.37 g/mol
LogP5.21
Rot. Bonds5

About 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4897897) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4897897
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc(Br)c1O
InChIInChI=1S/C25H22BrN3O5/c1-12-7-13(2)23(30)16(8-12)20-19-21(28-27-20)25(32)29(11-15-5-4-6-34-15)22(19)14-9-17(26)24(31)18(10-14)33-3/h4-10,22,30-31H,11H2,1-3H3,(H,27,28)
InChIKeyMAJYQGLBNFTPEE-UHFFFAOYSA-N
XLogP5.21
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.37
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586260
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586059
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810873
5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586264
4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586272
(4S)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783033
4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555318
5-(furan-2-ylmethyl)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786342
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586496
5-benzyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586308
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4894939

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4897897) is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc(Br)c1O.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MAJYQGLBNFTPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-12-7-13(2)23(30)16(8-12)20-19-21(28-27-20)25(32)29(11-15-5-4-6-34-15)22(19)14-9-17(26)24(31)18(10-14)33-3/h4-10,22,30-31H,11H2,1-3H3,(H,27,28).
What are the key properties of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 524.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4897897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).