N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide

C91H83F2N17O14 — CID 165021054

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1C1CCOC1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc3ccncc3c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2coc3ccccc23)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccc2ccncc2c1
InChIInChI=1S/C24H19F2N5O3.C24H21N5O3.C23H20N4O4.C20H23N3O4/c25-24(26)31-13-18(20(30-31)16-7-6-15-8-9-28-12-17(15)11-16)23(34)29-19(21(32)22(27)33)10-14-4-2-1-3-5-14;1-29-14-19(21(28-29)17-8-7-16-9-10-26-13-18(16)12-17)24(32)27-20(22(30)23(25)31)11-15-5-3-2-4-6-15;1-27-12-16(20(26-27)17-13-31-19-10-6-5-9-15(17)19)23(30)25-18(21(28)22(24)29)11-14-7-3-2-4-8-14;1-13(24)19(25)17(10-14-6-4-3-5-7-14)21-20(26)16-11-23(2)22-18(16)15-8-9-27-12-15/h1-9,11-13,19,24H,10H2,(H2,27,33)(H,29,34);2-10,12-14,20H,11H2,1H3,(H2,25,31)(H,27,32);2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,25,30);3-7,11,15,17H,8-10,12H2,1-2H3,(H,21,26)
InChIKeyLEAGSESRIYUYLN-UHFFFAOYSA-N
MW1676.77 g/mol
LogP8.57
Rot. Bonds29

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide (PubChem CID 165021054) has the molecular formula C91H83F2N17O14 and a molecular weight of 1676.77 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide
PubChem CID165021054
Molecular FormulaC91H83F2N17O14
Molecular Weight1676.77 g/mol
Exact Mass1675.63
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide
SMILESCC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1C1CCOC1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc3ccncc3c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2coc3ccccc23)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccc2ccncc2c1
InChIInChI=1S/C24H19F2N5O3.C24H21N5O3.C23H20N4O4.C20H23N3O4/c25-24(26)31-13-18(20(30-31)16-7-6-15-8-9-28-12-17(15)11-16)23(34)29-19(21(32)22(27)33)10-14-4-2-1-3-5-14;1-29-14-19(21(28-29)17-8-7-16-9-10-26-13-18(16)12-17)24(32)27-20(22(30)23(25)31)11-15-5-3-2-4-6-15;1-27-12-16(20(26-27)17-13-31-19-10-6-5-9-15(17)19)23(30)25-18(21(28)22(24)29)11-14-7-3-2-4-8-14;1-13(24)19(25)17(10-14-6-4-3-5-7-14)21-20(26)16-11-23(2)22-18(16)15-8-9-27-12-15/h1-9,11-13,19,24H,10H2,(H2,27,33)(H,29,34);2-10,12-14,20H,11H2,1H3,(H2,25,31)(H,27,32);2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,25,30);3-7,11,15,17H,8-10,12H2,1-2H3,(H,21,26)
InChIKeyLEAGSESRIYUYLN-UHFFFAOYSA-N
XLogP8.57
TPSA450.45 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds29
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001676.77
LogP ≤ 58.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide with MolForge

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Related Compounds

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CID 159293805
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CID 160236526
CID 160236526
CID 160360971
CID 160360971
CID 160397759
CID 160397759
CID 160637277
CID 160637277
CID 161097175
CID 161097175
CID 162028954
CID 162028954
CID 167708149
CID 167708149

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide (CID 165021054) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide is CC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C)nc1C1CCOC1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc3ccncc3c2)n1.Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2coc3ccccc23)n1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1ccc2ccncc2c1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide?
The InChIKey is LEAGSESRIYUYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3.C24H21N5O3.C23H20N4O4.C20H23N3O4/c25-24(26)31-13-18(20(30-31)16-7-6-15-8-9-28-12-17(15)11-16)23(34)29-19(21(32)22(27)33)10-14-4-2-1-3-5-14;1-29-14-19(21(28-29)17-8-7-16-9-10-26-13-18(16)12-17)24(32)27-20(22(30)23(25)31)11-15-5-3-2-4-6-15;1-27-12-16(20(26-27)17-13-31-19-10-6-5-9-15(17)19)23(30)25-18(21(28)22(24)29)11-14-7-3-2-4-8-14;1-13(24)19(25)17(10-14-6-4-3-5-7-14)21-20(26)16-11-23(2)22-18(16)15-8-9-27-12-15/h1-9,11-13,19,24H,10H2,(H2,27,33)(H,29,34);2-10,12-14,20H,11H2,1H3,(H2,25,31)(H,27,32);2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,25,30);3-7,11,15,17H,8-10,12H2,1-2H3,(H,21,26).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide has a molecular weight of 1676.77 g/mol, XLogP of 8.57, 29 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-isoquinolin-7-ylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-isoquinolin-7-yl-1-methylpyrazole-4-carboxamide;N-(3,4-dioxo-1-phenylpentan-2-yl)-1-methyl-3-(oxolan-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 165021054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).