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

C20H18F2N4O4 — CID 155479055

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
SMILESCc1occc1-c1nn(C(F)F)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C20H18F2N4O4/c1-11-13(7-8-30-11)16-14(10-26(25-16)20(21)22)19(29)24-15(17(27)18(23)28)9-12-5-3-2-4-6-12/h2-8,10,15,20H,9H2,1H3,(H2,23,28)(H,24,29)
InChIKeyGWYQRYWLZRTWLF-UHFFFAOYSA-N
MW416.38 g/mol
LogP2.24
Rot. Bonds8

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide (PubChem CID 155479055) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
PubChem CID155479055
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide
SMILESCc1occc1-c1nn(C(F)F)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C20H18F2N4O4/c1-11-13(7-8-30-11)16-14(10-26(25-16)20(21)22)19(29)24-15(17(27)18(23)28)9-12-5-3-2-4-6-12/h2-8,10,15,20H,9H2,1H3,(H2,23,28)(H,24,29)
InChIKeyGWYQRYWLZRTWLF-UHFFFAOYSA-N
XLogP2.24
TPSA120.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethylphenyl)pyrazole-4-carboxamide
CID 134397202
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzoxazol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
CID 155479157
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)-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-(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]-3-phenylfuran-2-carboxamide
CID 142753560
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-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-chlorofuran-3-yl)-2-methyl-1,3-oxazole-5-carboxamide
CID 153386164
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-cyclopropyl-3-phenylpyrazole-4-carboxamide
CID 142753814

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide (CID 155479055) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide is Cc1occc1-c1nn(C(F)F)cc1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide?
The InChIKey is GWYQRYWLZRTWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-11-13(7-8-30-11)16-14(10-26(25-16)20(21)22)19(29)24-15(17(27)18(23)28)9-12-5-3-2-4-6-12/h2-8,10,15,20H,9H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-(difluoromethyl)-3-(2-methylfuran-3-yl)pyrazole-4-carboxamide has a molecular weight of 416.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylfuran-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 155479055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).