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

C25H21ClN4O4 — CID 666535

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

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 666535) has the molecular formula C25H21ClN4O4 and a molecular weight of 476.92 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 666535
• Molecular Formula: C25H21ClN4O4
• Molecular Weight: 476.92 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O
• InChI: InChI=1S/C25H21ClN4O4/c1-13-8-19(32)16(10-17(13)26)22-21-23(29-28-22)25(33)30(12-14-4-3-7-27-11-14)24(21)15-5-6-18(31)20(9-15)34-2/h3-11,24,31-32H,12H2,1-2H3,(H,28,29)
• InChIKey: FUHUCYVVVBYMKK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.92
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 666535) is 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O.

What is the InChIKey of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is FUHUCYVVVBYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4/c1-13-8-19(32)16(10-17(13)26)22-21-23(29-28-22)25(33)30(12-14-4-3-7-27-11-14)24(21)15-5-6-18(31)20(9-15)34-2/h3-11,24,31-32H,12H2,1-2H3,(H,28,29).

What are the key properties of 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 476.92 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 666535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).