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

C23H24BrN3O4 — CID 135586059

IUPAC4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H24BrN3O4/c1-5-6-27-20(13-9-15(24)22(29)16(10-13)31-4)17-18(25-26-19(17)23(27)30)14-8-11(2)7-12(3)21(14)28/h7-10,20,28-29H,5-6H2,1-4H3,(H,25,26)
InChIKeyVXTHCOQUZYSMFH-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.83
Rot. Bonds5

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

4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135586059) has the molecular formula C23H24BrN3O4 and a molecular weight of 486.37 g/mol. Its IUPAC name is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135586059
Molecular FormulaC23H24BrN3O4
Molecular Weight486.37 g/mol
Exact Mass485.10
IUPAC Name4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C23H24BrN3O4/c1-5-6-27-20(13-9-15(24)22(29)16(10-13)31-4)17-18(25-26-19(17)23(27)30)14-8-11(2)7-12(3)21(14)28/h7-10,20,28-29H,5-6H2,1-4H3,(H,25,26)
InChIKeyVXTHCOQUZYSMFH-UHFFFAOYSA-N
XLogP4.83
TPSA98.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657087
3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586069
4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586067
5-butyl-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-methoxy-4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586131
5-butyl-4-(4-fluorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586088
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858619
3-(2-hydroxy-3,5-dimethylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4899053
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
(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
(4R)-4-(4-ethylphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2032971
3-(2-hydroxy-3,5-dimethylphenyl)-5-(3-hydroxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135585922

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 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) is 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VXTHCOQUZYSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O4/c1-5-6-27-20(13-9-15(24)22(29)16(10-13)31-4)17-18(25-26-19(17)23(27)30)14-8-11(2)7-12(3)21(14)28/h7-10,20,28-29H,5-6H2,1-4H3,(H,25,26).
What are the key properties of 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 486.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135586059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).