3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H33N3O4 — CID 135786140

IUPAC3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-16(2)9-11-34-20-8-6-7-19(15-20)26-23-24(22-18(4)13-17(3)14-21(22)31)28-29-25(23)27(32)30(26)10-12-33-5/h6-8,13-16,26,31H,9-12H2,1-5H3,(H,28,29)
InChIKeyURDTVVPVTNMGDI-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.02
Rot. Bonds9

About 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786140) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786140
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-16(2)9-11-34-20-8-6-7-19(15-20)26-23-24(22-18(4)13-17(3)14-21(22)31)28-29-25(23)27(32)30(26)10-12-33-5/h6-8,13-16,26,31H,9-12H2,1-5H3,(H,28,29)
InChIKeyURDTVVPVTNMGDI-UHFFFAOYSA-N
XLogP5.02
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-hydroxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4887535
4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785710
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950927
4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786078
3-(2-hydroxy-3,5-dimethylphenyl)-5-(2-methoxyethyl)-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135585955
(4R)-4-(3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833838
4-(2-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785989
4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786278
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586461
4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786076
(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833833

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786140) is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2C1c1cccc(OCCC(C)C)c1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is URDTVVPVTNMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-16(2)9-11-34-20-8-6-7-19(15-20)26-23-24(22-18(4)13-17(3)14-21(22)31)28-29-25(23)27(32)30(26)10-12-33-5/h6-8,13-16,26,31H,9-12H2,1-5H3,(H,28,29).
What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 463.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).