3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H20N4O2 — CID 666075

IUPAC3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C24H20N4O2/c1-15-6-8-17(9-7-15)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-16-10-12-25-13-11-16/h2-13,23,29H,14H2,1H3,(H,26,27)
InChIKeyXKLGLMOCXWEWRD-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.23
Rot. Bonds4

About 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666075) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID666075
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C24H20N4O2/c1-15-6-8-17(9-7-15)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-16-10-12-25-13-11-16/h2-13,23,29H,14H2,1H3,(H,26,27)
InChIKeyXKLGLMOCXWEWRD-UHFFFAOYSA-N
XLogP4.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666075) is 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XKLGLMOCXWEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-15-6-8-17(9-7-15)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-16-10-12-25-13-11-16/h2-13,23,29H,14H2,1H3,(H,26,27).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 396.45 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).