methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate

C25H20N4O4 — CID 136810897

IUPACmethyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H20N4O4/c1-33-25(32)17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)30)27-28-22(20)24(31)29(23)14-15-10-12-26-13-11-15/h2-13,23,30H,14H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyMJEASRWGDWRNOW-HSZRJFAPSA-N
MW440.46 g/mol
LogP3.71
Rot. Bonds5

About methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate

methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (PubChem CID 136810897) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
PubChem CID136810897
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H20N4O4/c1-33-25(32)17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)30)27-28-22(20)24(31)29(23)14-15-10-12-26-13-11-15/h2-13,23,30H,14H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyMJEASRWGDWRNOW-HSZRJFAPSA-N
XLogP3.71
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783792
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267
2-[4-[3-(2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675228
(4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783915
methyl 4-[(4S)-5-(2-hydroxyethyl)-3-(2-hydroxy-4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 136784005
5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657167
(4S)-5-benzyl-3-(2-hydroxy-4-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784031
2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675339
3-(2-hydroxyphenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546771
4-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675238

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (CID 136810897) is methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is COC(=O)c1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The InChIKey is MJEASRWGDWRNOW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-33-25(32)17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)30)27-28-22(20)24(31)29(23)14-15-10-12-26-13-11-15/h2-13,23,30H,14H2,1H3,(H,27,28)/t23-/m1/s1.
What are the key properties of methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate has a molecular weight of 440.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is sourced from PubChem (CID 136810897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).