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

C24H27N3O3 — CID 135785978

IUPAC5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O3/c1-5-6-11-27-23(16-7-9-17(30-4)10-8-16)20-21(25-26-22(20)24(27)29)19-15(3)12-14(2)13-18(19)28/h7-10,12-13,23,28H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyVBMHRAVNUSHUCL-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.75
Rot. Bonds6

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

5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785978) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785978
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O3/c1-5-6-11-27-23(16-7-9-17(30-4)10-8-16)20-21(25-26-22(20)24(27)29)19-15(3)12-14(2)13-18(19)28/h7-10,12-13,23,28H,5-6,11H2,1-4H3,(H,25,26)
InChIKeyVBMHRAVNUSHUCL-UHFFFAOYSA-N
XLogP4.75
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785662
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785944
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785874
3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785527
3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657070
3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785832
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786239
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785591
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136791832
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785589
4-(4-bromophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785625
4-(4-chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785541

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785978) is 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OC)cc1.
What is the InChIKey of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VBMHRAVNUSHUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-5-6-11-27-23(16-7-9-17(30-4)10-8-16)20-21(25-26-22(20)24(27)29)19-15(3)12-14(2)13-18(19)28/h7-10,12-13,23,28H,5-6,11H2,1-4H3,(H,25,26).
What are the key properties of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 405.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).