N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide

C114H98F9N21O17 — CID 160697401

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide (PubChem CID 160697401) has the molecular formula C114H98F9N21O17 and a molecular weight of 2205.15 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide
• PubChem CID: 160697401
• Molecular Formula: C114H98F9N21O17
• Molecular Weight: 2205.15 g/mol
• Exact Mass: 2203.73
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide
• SMILES: CC#Cc1nn(-c2ccccc2)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.Cc1cc(C)cc(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.Cc1ccc(F)c(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OCO2.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cncc2ccccc12
• InChI: InChI=1S/C24H19F2N5O3.C23H22F2N4O3.C23H20N4O3.C22H19F3N4O3.C22H18F2N4O5/c25-24(26)31-13-18(20(30-31)17-12-28-11-15-8-4-5-9-16(15)17)23(34)29-19(21(32)22(27)33)10-14-6-2-1-3-7-14;1-13-8-14(2)10-16(9-13)19-17(12-29(28-19)23(24)25)22(32)27-18(20(30)21(26)31)11-15-6-4-3-5-7-15;1-2-9-19-18(15-27(26-19)17-12-7-4-8-13-17)23(30)25-20(21(28)22(24)29)14-16-10-5-3-6-11-16;1-12-7-8-16(23)14(9-12)18-15(11-29(28-18)22(24)25)21(32)27-17(19(30)20(26)31)10-13-5-3-2-4-6-13;23-22(24)28-10-14(17(27-28)13-7-4-8-16-19(13)33-11-32-16)21(31)26-15(18(29)20(25)30)9-12-5-2-1-3-6-12/h1-9,11-13,19,24H,10H2,(H2,27,33)(H,29,34);3-10,12,18,23H,11H2,1-2H3,(H2,26,31)(H,27,32);3-8,10-13,15,20H,14H2,1H3,(H2,24,29)(H,25,30);2-9,11,17,22H,10H2,1H3,(H2,26,31)(H,27,32);1-8,10,15,22H,9,11H2,(H2,25,30)(H,26,31)
• InChIKey: RQECSXSUOVXDNX-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 566.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2205.15
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide (CID 160697401) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide.

What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide?

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide is CC#Cc1nn(-c2ccccc2)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.Cc1cc(C)cc(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.Cc1ccc(F)c(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OCO2.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cncc2ccccc12.

What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide?

The InChIKey is RQECSXSUOVXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3.C23H22F2N4O3.C23H20N4O3.C22H19F3N4O3.C22H18F2N4O5/c25-24(26)31-13-18(20(30-31)17-12-28-11-15-8-4-5-9-16(15)17)23(34)29-19(21(32)22(27)33)10-14-6-2-1-3-7-14;1-13-8-14(2)10-16(9-13)19-17(12-29(28-19)23(24)25)22(32)27-18(20(30)21(26)31)11-15-6-4-3-5-7-15;1-2-9-19-18(15-27(26-19)17-12-7-4-8-13-17)23(30)25-20(21(28)22(24)29)14-16-10-5-3-6-11-16;1-12-7-8-16(23)14(9-12)18-15(11-29(28-18)22(24)25)21(32)27-17(19(30)20(26)31)10-13-5-3-2-4-6-13;23-22(24)28-10-14(17(27-28)13-7-4-8-16-19(13)33-11-32-16)21(31)26-15(18(29)20(25)30)9-12-5-2-1-3-6-12/h1-9,11-13,19,24H,10H2,(H2,27,33)(H,29,34);3-10,12,18,23H,11H2,1-2H3,(H2,26,31)(H,27,32);3-8,10-13,15,20H,14H2,1H3,(H2,24,29)(H,25,30);2-9,11,17,22H,10H2,1H3,(H2,26,31)(H,27,32);1-8,10,15,22H,9,11H2,(H2,25,30)(H,26,31).

What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide?

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide has a molecular weight of 2205.15 g/mol, XLogP of 12.34, 39 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3,5-dimethylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluoro-5-methylphenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-4-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-phenyl-3-prop-1-ynylpyrazole-4-carboxamide is sourced from PubChem (CID 160697401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).