N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

C22H17F2N5O4 — CID 155479157

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12
InChIInChI=1S/C22H17F2N5O4/c23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12/h1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32)
InChIKeySRKUDANPSSQXOH-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.48
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 155479157) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID155479157
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12
InChIInChI=1S/C22H17F2N5O4/c23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12/h1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32)
InChIKeySRKUDANPSSQXOH-UHFFFAOYSA-N
XLogP2.48
TPSA133.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
CID 155479055
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide
CID 134397202
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(3-fluorophenyl)pyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylphenyl)pyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-phenylpyrazole-4-carboxamide)
CID 157210006
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134396763
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-phenyl-1,3-oxazole-4-carboxamide
CID 134397018
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (CID 155479157) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2ocnc12.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SRKUDANPSSQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c23-22(24)29-10-14(17(28-29)13-7-4-8-16-18(13)26-11-33-16)21(32)27-15(19(30)20(25)31)9-12-5-2-1-3-6-12/h1-8,10-11,15,22H,9H2,(H2,25,31)(H,27,32).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 155479157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).