N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide

C22H18F2N4O5 — CID 142753557

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C22H18F2N4O5/c1-28-11-14(17(27-28)13-8-5-9-16-19(13)33-22(23,24)32-16)21(31)26-15(18(29)20(25)30)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H2,25,30)(H,26,31)
InChIKeyBUCMEGDXUOLTJR-UHFFFAOYSA-N
MW456.41 g/mol
LogP1.80
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 142753557) 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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide
PubChem CID142753557
Molecular FormulaC22H18F2N4O5
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C22H18F2N4O5/c1-28-11-14(17(27-28)13-8-5-9-16-19(13)33-22(23,24)32-16)21(31)26-15(18(29)20(25)30)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H2,25,30)(H,26,31)
InChIKeyBUCMEGDXUOLTJR-UHFFFAOYSA-N
XLogP1.80
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 51.80
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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide (CID 142753557) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2cccc3c2OC(F)(F)O3)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is BUCMEGDXUOLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O5/c1-28-11-14(17(27-28)13-8-5-9-16-19(13)33-22(23,24)32-16)21(31)26-15(18(29)20(25)30)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H2,25,30)(H,26,31).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 456.41 g/mol, XLogP of 1.80, 7 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-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 142753557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).