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

C27H27N3O5 — CID 136810810

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

(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136810810) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

• Compound Name: (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• PubChem CID: 136810810
• Molecular Formula: C27H27N3O5
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.20
• IUPAC Name: (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
• SMILES: COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCC(C)C
• InChI: InChI=1S/C27H27N3O5/c1-16(2)15-35-21-11-10-17(13-22(21)33-3)26-23-24(19-8-4-5-9-20(19)31)28-29-25(23)27(32)30(26)14-18-7-6-12-34-18/h4-13,16,26,31H,14-15H2,1-3H3,(H,28,29)/t26-/m0/s1
• InChIKey: ATVYBMCROIVRMX-SANMLTNESA-N
• XLogP: 5.16
• TPSA: 100.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136810810) is (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

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

The canonical SMILES for (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccco2)ccc1OCC(C)C.

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

The InChIKey is ATVYBMCROIVRMX-SANMLTNESA-N. The full InChI is InChI=1S/C27H27N3O5/c1-16(2)15-35-21-11-10-17(13-22(21)33-3)26-23-24(19-8-4-5-9-20(19)31)28-29-25(23)27(32)30(26)14-18-7-6-12-34-18/h4-13,16,26,31H,14-15H2,1-3H3,(H,28,29)/t26-/m0/s1.

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

(4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 473.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136810810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).