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

C29H30N4O4 — CID 135675267

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

3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675267) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 135675267
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)ccc1OCCC(C)C
• InChI: InChI=1S/C29H30N4O4/c1-18(2)12-15-37-23-9-8-20(16-24(23)36-3)28-25-26(21-6-4-5-7-22(21)34)31-32-27(25)29(35)33(28)17-19-10-13-30-14-11-19/h4-11,13-14,16,18,28,34H,12,15,17H2,1-3H3,(H,31,32)
• InChIKey: PDCQAPJIUHYXGD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 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) is 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)ccc1OCCC(C)C.

What is the InChIKey of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is PDCQAPJIUHYXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18(2)12-15-37-23-9-8-20(16-24(23)36-3)28-25-26(21-6-4-5-7-22(21)34)31-32-27(25)29(35)33(28)17-19-10-13-30-14-11-19/h4-11,13-14,16,18,28,34H,12,15,17H2,1-3H3,(H,31,32).

What are the key properties of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 498.58 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).