3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H33N3O5 — CID 135657086

IUPAC3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC
InChIInChI=1S/C27H33N3O5/c1-5-6-7-12-35-20-9-8-18(15-21(20)34-4)26-23-24(22-17(3)13-16(2)14-19(22)32)28-29-25(23)27(33)30(26)10-11-31/h8-9,13-15,26,31-32H,5-7,10-12H2,1-4H3,(H,28,29)
InChIKeyFCAVMPTVECRYGR-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.51
Rot. Bonds10

About 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657086) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657086
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC
InChIInChI=1S/C27H33N3O5/c1-5-6-7-12-35-20-9-8-18(15-21(20)34-4)26-23-24(22-17(3)13-16(2)14-19(22)32)28-29-25(23)27(33)30(26)10-11-31/h8-9,13-15,26,31-32H,5-7,10-12H2,1-4H3,(H,28,29)
InChIKeyFCAVMPTVECRYGR-UHFFFAOYSA-N
XLogP4.51
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786348
3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-methoxy-4-pentoxyphenyl)-5-prop-2-enyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785646
3-(2-hydroxy-4,6-dimethylphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786375
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786179
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786161
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
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786230
(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-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785710
(4R)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767554
4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786349

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657086) is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCCOc1ccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FCAVMPTVECRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-6-7-12-35-20-9-8-18(15-21(20)34-4)26-23-24(22-17(3)13-16(2)14-19(22)32)28-29-25(23)27(33)30(26)10-11-31/h8-9,13-15,26,31-32H,5-7,10-12H2,1-4H3,(H,28,29).
What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 479.58 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-4-(3-methoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).