3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C83H77N13O14 — CID 158239185

About 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 158239185) has the molecular formula C83H77N13O14 and a molecular weight of 1480.61 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
• PubChem CID: 158239185
• Molecular Formula: C83H77N13O14
• Molecular Weight: 1480.61 g/mol
• Exact Mass: 1479.57
• IUPAC Name: 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
• SMILES: O=C(C(CO)c1ccccc1)N1Cc2[nH]nc(-c3ccccc3)c2C1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CCO)c2cccnc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)cc1
• InChI: InChI=1S/C21H20N4O4.2C21H19N3O4.C20H19N3O2/c26-9-7-16(15-2-1-8-22-10-15)20(27)25-11-17-18(12-25)23-24-19(17)13-3-5-14(6-4-13)21(28)29;2*25-12-17(13-4-2-1-3-5-13)20(26)24-10-16-18(11-24)22-23-19(16)14-6-8-15(9-7-14)21(27)28;24-13-17(14-7-3-1-4-8-14)20(25)23-11-16-18(12-23)21-22-19(16)15-9-5-2-6-10-15/h1-6,8,10,16,26H,7,9,11-12H2,(H,23,24)(H,28,29);2*1-9,17,25H,10-12H2,(H,22,23)(H,27,28);1-10,17,24H,11-13H2,(H,21,22)
• InChIKey: GFIJVRGDIQPWHA-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 401.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1480.61
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The IUPAC name of 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 158239185) is 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

What is the SMILES notation for 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The canonical SMILES for 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is O=C(C(CO)c1ccccc1)N1Cc2[nH]nc(-c3ccccc3)c2C1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CCO)c2cccnc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)cc1.

What is the InChIKey of 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

The InChIKey is GFIJVRGDIQPWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4.2C21H19N3O4.C20H19N3O2/c26-9-7-16(15-2-1-8-22-10-15)20(27)25-11-17-18(12-25)23-24-19(17)13-3-5-14(6-4-13)21(28)29;2*25-12-17(13-4-2-1-3-5-13)20(26)24-10-16-18(11-24)22-23-19(16)14-6-8-15(9-7-14)21(27)28;24-13-17(14-7-3-1-4-8-14)20(25)23-11-16-18(12-23)21-22-19(16)15-9-5-2-6-10-15/h1-6,8,10,16,26H,7,9,11-12H2,(H,23,24)(H,28,29);2*1-9,17,25H,10-12H2,(H,22,23)(H,27,28);1-10,17,24H,11-13H2,(H,21,22).

What are the key properties of 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?

3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 1480.61 g/mol, XLogP of 9.66, 20 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 158239185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).