4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide

C85H86ClF4N19O12S3 — CID 161420743

About 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide

4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide (PubChem CID 161420743) has the molecular formula C85H86ClF4N19O12S3 and a molecular weight of 1773.39 g/mol. Its IUPAC name is 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
• PubChem CID: 161420743
• Molecular Formula: C85H86ClF4N19O12S3
• Molecular Weight: 1773.39 g/mol
• Exact Mass: 1771.55
• IUPAC Name: 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
• SMILES: NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1ccc(F)c(Cl)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccc(F)cc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1cccc(F)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1F
• InChI: InChI=1S/C22H20ClFN4O3.3C21H22FN5O3S/c23-17-9-14(5-6-18(17)24)15(7-8-25)21(29)28-10-16-19(11-28)26-27-20(16)12-1-3-13(4-2-12)22(30)31;22-15-5-1-13(2-6-15)17(9-10-23)21(28)27-11-18-19(12-27)25-26-20(18)14-3-7-16(8-4-14)31(24,29)30;22-15-3-1-2-14(10-15)17(8-9-23)21(28)27-11-18-19(12-27)25-26-20(18)13-4-6-16(7-5-13)31(24,29)30;22-18-4-2-1-3-15(18)16(9-10-23)21(28)27-11-17-19(12-27)25-26-20(17)13-5-7-14(8-6-13)31(24,29)30/h1-6,9,15H,7-8,10-11,25H2,(H,26,27)(H,30,31);1-8,17H,9-12,23H2,(H,25,26)(H2,24,29,30);1-7,10,17H,8-9,11-12,23H2,(H,25,26)(H2,24,29,30);1-8,16H,9-12,23H2,(H,25,26)(H2,24,29,30)
• InChIKey: VWRVTBZRRCWZSP-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 517.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1773.39
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?

The IUPAC name of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide (CID 161420743) is 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1ccc(F)c(Cl)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccc(F)cc1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1cccc(F)c1.NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1F.

What is the InChIKey of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?

The InChIKey is VWRVTBZRRCWZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3.3C21H22FN5O3S/c23-17-9-14(5-6-18(17)24)15(7-8-25)21(29)28-10-16-19(11-28)26-27-20(16)12-1-3-13(4-2-12)22(30)31;22-15-5-1-13(2-6-15)17(9-10-23)21(28)27-11-18-19(12-27)25-26-20(18)14-3-7-16(8-4-14)31(24,29)30;22-15-3-1-2-14(10-15)17(8-9-23)21(28)27-11-18-19(12-27)25-26-20(18)13-4-6-16(7-5-13)31(24,29)30;22-18-4-2-1-3-15(18)16(9-10-23)21(28)27-11-17-19(12-27)25-26-20(17)13-5-7-14(8-6-13)31(24,29)30/h1-6,9,15H,7-8,10-11,25H2,(H,26,27)(H,30,31);1-8,17H,9-12,23H2,(H,25,26)(H2,24,29,30);1-7,10,17H,8-9,11-12,23H2,(H,25,26)(H2,24,29,30);1-8,16H,9-12,23H2,(H,25,26)(H2,24,29,30).

What are the key properties of 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?

4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 1773.39 g/mol, XLogP of 9.06, 24 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 161420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).