4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

C83H87ClN18O6S — CID 158451247

About 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one

4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (PubChem CID 158451247) has the molecular formula C83H87ClN18O6S and a molecular weight of 1500.25 g/mol. Its IUPAC name is 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
• PubChem CID: 158451247
• Molecular Formula: C83H87ClN18O6S
• Molecular Weight: 1500.25 g/mol
• Exact Mass: 1498.65
• IUPAC Name: 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
• SMILES: NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(Cl)cc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccccc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccccc1
• InChI: InChI=1S/C21H21ClN4O.C21H23N5O3S.C21H22N4O.C20H21N5O/c22-16-8-6-15(7-9-16)20-18-12-26(13-19(18)24-25-20)21(27)17(10-11-23)14-4-2-1-3-5-14;22-11-10-17(14-4-2-1-3-5-14)21(27)26-12-18-19(13-26)24-25-20(18)15-6-8-16(9-7-15)30(23,28)29;22-12-11-17(15-7-3-1-4-8-15)21(26)25-13-18-19(14-25)23-24-20(18)16-9-5-2-6-10-16;21-9-8-16(14-5-2-1-3-6-14)20(26)25-12-17-18(13-25)23-24-19(17)15-7-4-10-22-11-15/h1-9,17H,10-13,23H2,(H,24,25);1-9,17H,10-13,22H2,(H,24,25)(H2,23,28,29);1-10,17H,11-14,22H2,(H,23,24);1-7,10-11,16H,8-9,12-13,21H2,(H,23,24)
• InChIKey: HDZYBAIZYVHGQB-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 373.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1500.25
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The IUPAC name of 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one (CID 158451247) is 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one.

What is the SMILES notation for 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The canonical SMILES for 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(Cl)cc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccccc3)c2C1)c1ccccc1.NCCC(C(=O)N1Cc2[nH]nc(-c3cccnc3)c2C1)c1ccccc1.

What is the InChIKey of 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

The InChIKey is HDZYBAIZYVHGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O.C21H23N5O3S.C21H22N4O.C20H21N5O/c22-16-8-6-15(7-9-16)20-18-12-26(13-19(18)24-25-20)21(27)17(10-11-23)14-4-2-1-3-5-14;22-11-10-17(14-4-2-1-3-5-14)21(27)26-12-18-19(13-26)24-25-20(18)15-6-8-16(9-7-15)30(23,28)29;22-12-11-17(15-7-3-1-4-8-15)21(26)25-13-18-19(14-25)23-24-20(18)16-9-5-2-6-10-16;21-9-8-16(14-5-2-1-3-6-14)20(26)25-12-17-18(13-25)23-24-19(17)15-7-4-10-22-11-15/h1-9,17H,10-13,23H2,(H,24,25);1-9,17H,10-13,22H2,(H,24,25)(H2,23,28,29);1-10,17H,11-14,22H2,(H,23,24);1-7,10-11,16H,8-9,12-13,21H2,(H,23,24).

What are the key properties of 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one?

4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one has a molecular weight of 1500.25 g/mol, XLogP of 10.90, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3-(4-chlorophenyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]-2-phenylbutan-1-one;4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-amino-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one;4-amino-2-phenyl-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one is sourced from PubChem (CID 158451247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).