4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C27H28N4OS — CID 58365815

About 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365815) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

• Compound Name: 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• PubChem CID: 58365815
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
• SMILES: CC(C)c1[nH]nc2c1C(c1ccccc1CN(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O
• InChI: InChI=1S/C27H28N4OS/c1-17(2)24-23-25(29-28-24)27(32)31(21-11-9-18(10-12-21)20-13-14-33-16-20)26(23)22-8-6-5-7-19(22)15-30(3)4/h5-14,16-17,26H,15H2,1-4H3,(H,28,29)
• InChIKey: NXNZWHDHFFXHOJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The IUPAC name of 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365815) is 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

What is the SMILES notation for 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The canonical SMILES for 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccc1CN(C)C)N(c1ccc(-c3ccsc3)cc1)C2=O.

What is the InChIKey of 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

The InChIKey is NXNZWHDHFFXHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-17(2)24-23-25(29-28-24)27(32)31(21-11-9-18(10-12-21)20-13-14-33-16-20)26(23)22-8-6-5-7-19(22)15-30(3)4/h5-14,16-17,26H,15H2,1-4H3,(H,28,29).

What are the key properties of 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?

4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 456.62 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(dimethylamino)methyl]phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).