3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H31N3O4 — CID 135786050

IUPAC3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H31N3O4/c1-4-10-33-19-8-5-7-18(14-19)26-23-24(22-17(3)12-16(2)13-21(22)31)28-29-25(23)27(32)30(26)15-20-9-6-11-34-20/h5,7-8,12-14,20,26,31H,4,6,9-11,15H2,1-3H3,(H,28,29)
InChIKeyRARBRKHTQLCBPW-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.91
Rot. Bonds7

About 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135786050) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135786050
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)c1
InChIInChI=1S/C27H31N3O4/c1-4-10-33-19-8-5-7-18(14-19)26-23-24(22-17(3)12-16(2)13-21(22)31)28-29-25(23)27(32)30(26)15-20-9-6-11-34-20/h5,7-8,12-14,20,26,31H,4,6,9-11,15H2,1-3H3,(H,28,29)
InChIKeyRARBRKHTQLCBPW-UHFFFAOYSA-N
XLogP4.91
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785604
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(2-hydroxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783788
4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786226
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856922
4-(3-butoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786078
(4R)-4-(2-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950928
4-(3-butoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-4,6-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786076
(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
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
(4S)-3-(2-hydroxy-4,6-dimethylphenyl)-4-(3-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833833
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856185
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135786050) is 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CC2CCCO2)c1.
What is the InChIKey of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RARBRKHTQLCBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-4-10-33-19-8-5-7-18(14-19)26-23-24(22-17(3)12-16(2)13-21(22)31)28-29-25(23)27(32)30(26)15-20-9-6-11-34-20/h5,7-8,12-14,20,26,31H,4,6,9-11,15H2,1-3H3,(H,28,29).
What are the key properties of 3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 461.56 g/mol, XLogP of 4.91, 7 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-(oxolan-2-ylmethyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135786050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).