N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide

C23H22F2N4O3 — CID 134397202

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C)c(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C23H22F2N4O3/c1-13-8-9-14(2)16(10-13)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/h3-10,12,18,23H,11H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyQKHCRFUCEVTALM-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.96
Rot. Bonds8

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide (PubChem CID 134397202) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide
PubChem CID134397202
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide
SMILESCc1ccc(C)c(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C23H22F2N4O3/c1-13-8-9-14(2)16(10-13)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/h3-10,12,18,23H,11H2,1-2H3,(H2,26,31)(H,27,32)
InChIKeyQKHCRFUCEVTALM-UHFFFAOYSA-N
XLogP2.96
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
CID 155479157
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
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-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-(3-cyanophenyl)-1-methylpyrazole-4-carboxamide
CID 142753771
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide (CID 134397202) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide is Cc1ccc(C)c(-c2nn(C(F)F)cc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide?
The InChIKey is QKHCRFUCEVTALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-13-8-9-14(2)16(10-13)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/h3-10,12,18,23H,11H2,1-2H3,(H2,26,31)(H,27,32).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2,5-dimethylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134397202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).