(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H27N3O5 — CID 136783822

IUPAC(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC
InChIInChI=1S/C27H27N3O5/c1-4-33-21-11-9-17(14-22(21)34-5-2)26-23-24(19-13-16(3)8-10-20(19)31)28-29-25(23)27(32)30(26)15-18-7-6-12-35-18/h6-14,26,31H,4-5,15H2,1-3H3,(H,28,29)/t26-/m1/s1
InChIKeyHNVZWNHOGPKFJN-AREMUKBSSA-N
MW473.53 g/mol
LogP5.23
Rot. Bonds8

About (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783822) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136783822
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC
InChIInChI=1S/C27H27N3O5/c1-4-33-21-11-9-17(14-22(21)34-5-2)26-23-24(19-13-16(3)8-10-20(19)31)28-29-25(23)27(32)30(26)15-18-7-6-12-35-18/h6-14,26,31H,4-5,15H2,1-3H3,(H,28,29)/t26-/m1/s1
InChIKeyHNVZWNHOGPKFJN-AREMUKBSSA-N
XLogP5.23
TPSA100.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-butoxy-3-methoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555318
(4R)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903105
4-(3-ethoxy-4-prop-2-enoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586272
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587044
(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810810
(4S)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135950892
4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135922355
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxyphenyl)-5-(furan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587034
(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784091
5-benzyl-4-(3,4-diethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586318
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670067

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783822) is (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC.
What is the InChIKey of (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is HNVZWNHOGPKFJN-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-4-33-21-11-9-17(14-22(21)34-5-2)26-23-24(19-13-16(3)8-10-20(19)31)28-29-25(23)27(32)30(26)15-18-7-6-12-35-18/h6-14,26,31H,4-5,15H2,1-3H3,(H,28,29)/t26-/m1/s1.
What are the key properties of (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-diethoxyphenyl)-5-(furan-2-ylmethyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).