5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H28ClN3O4 — CID 43859024

About 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859024) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 43859024
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: CCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C29H28ClN3O4/c1-4-15-37-23-14-11-19(16-24(23)36-3)28-25-26(18-9-12-21(35-2)13-10-18)31-32-27(25)29(34)33(28)17-20-7-5-6-8-22(20)30/h5-14,16,28H,4,15,17H2,1-3H3,(H,31,32)
• InChIKey: IJRTZABMDKJGHZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 76.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859024) is 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1OC.

What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

The InChIKey is IJRTZABMDKJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c1-4-15-37-23-14-11-19(16-24(23)36-3)28-25-26(18-9-12-21(35-2)13-10-18)31-32-27(25)29(34)33(28)17-20-7-5-6-8-22(20)30/h5-14,16,28H,4,15,17H2,1-3H3,(H,31,32).

What are the key properties of 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?

5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 518.01 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-methoxy-4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).