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

C25H20N4O4 — CID 135546773

IUPACmethyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H20N4O4/c1-33-25(32)17-10-8-16(9-11-17)23-20-21(18-6-2-3-7-19(18)30)27-28-22(20)24(31)29(23)14-15-5-4-12-26-13-15/h2-13,23,30H,14H2,1H3,(H,27,28)
InChIKeyJULGHYQWDPICJG-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.71
Rot. Bonds5

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

methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (PubChem CID 135546773) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
PubChem CID135546773
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Namemethyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C25H20N4O4/c1-33-25(32)17-10-8-16(9-11-17)23-20-21(18-6-2-3-7-19(18)30)27-28-22(20)24(31)29(23)14-15-5-4-12-26-13-15/h2-13,23,30H,14H2,1H3,(H,27,28)
InChIKeyJULGHYQWDPICJG-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate (CID 135546773) is methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is COC(=O)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
The InChIKey is JULGHYQWDPICJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-33-25(32)17-10-8-16(9-11-17)23-20-21(18-6-2-3-7-19(18)30)27-28-22(20)24(31)29(23)14-15-5-4-12-26-13-15/h2-13,23,30H,14H2,1H3,(H,27,28).
What are the key properties of methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate?
methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-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-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate is sourced from PubChem (CID 135546773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).