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

C22H18F2N4O5 — CID 134397650

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OCO2
InChIInChI=1S/C22H18F2N4O5/c23-22(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/h1-8,10,15,22H,9,11H2,(H2,25,30)(H,26,31)
InChIKeyJZRCLFFOEMCLTL-UHFFFAOYSA-N
MW456.41 g/mol
LogP2.07
Rot. Bonds8

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)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide (PubChem CID 134397650) has the molecular formula C22H18F2N4O5 and a molecular weight of 456.41 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.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
PubChem CID134397650
Molecular FormulaC22H18F2N4O5
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OCO2
InChIInChI=1S/C22H18F2N4O5/c23-22(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/h1-8,10,15,22H,9,11H2,(H2,25,30)(H,26,31)
InChIKeyJZRCLFFOEMCLTL-UHFFFAOYSA-N
XLogP2.07
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
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 (CID 134397650) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(1,3-benzodioxol-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-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-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 is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cn(C(F)F)nc1-c1cccc2c1OCO2.
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?
The InChIKey is JZRCLFFOEMCLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5/c23-22(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/h1-8,10,15,22H,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)-3-(1,3-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 2.07, 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-benzodioxol-4-yl)-1-(difluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134397650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).