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

C30H31N3O3 — CID 135785874

IUPAC5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O3/c1-4-5-15-33-29(22-11-13-23(14-12-22)36-18-21-9-7-6-8-10-21)26-27(31-32-28(26)30(33)35)25-20(3)16-19(2)17-24(25)34/h6-14,16-17,29,34H,4-5,15,18H2,1-3H3,(H,31,32)
InChIKeyNNKNEWHYRSABEW-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.32
Rot. Bonds8

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

5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135785874) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135785874
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O3/c1-4-5-15-33-29(22-11-13-23(14-12-22)36-18-21-9-7-6-8-10-21)26-27(31-32-28(26)30(33)35)25-20(3)16-19(2)17-24(25)34/h6-14,16-17,29,34H,4-5,15,18H2,1-3H3,(H,31,32)
InChIKeyNNKNEWHYRSABEW-UHFFFAOYSA-N
XLogP6.32
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-4-(4-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785843
4-(4-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785662
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785978
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-pentoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785944
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-hexoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786290
4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786211
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
(4S)-3-(2-hydroxy-4,5-dimethylphenyl)-5-(3-methoxypropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135903544
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810843

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135785874) is 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NNKNEWHYRSABEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-4-5-15-33-29(22-11-13-23(14-12-22)36-18-21-9-7-6-8-10-21)26-27(31-32-28(26)30(33)35)25-20(3)16-19(2)17-24(25)34/h6-14,16-17,29,34H,4-5,15,18H2,1-3H3,(H,31,32).
What are the key properties of 5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-3-(2-hydroxy-4,6-dimethylphenyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 481.60 g/mol, XLogP of 6.32, 8 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-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135785874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).