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

C21H19FN4O3 — CID 134396763

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29)
InChIKeySJWXRXVSRODPRB-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.62
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide (PubChem CID 134396763) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
PubChem CID134396763
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H19FN4O3/c1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29)
InChIKeySJWXRXVSRODPRB-UHFFFAOYSA-N
XLogP1.62
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.62
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-methyl-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 134396739
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-naphthalen-2-ylpyrazole-4-carboxamide
CID 134397583
N-[4-amino-1-(3,5-dimethylphenyl)-3,4-dioxobutan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 134397069
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
1-methyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]-3-phenylpyrazole-4-carboxamide
CID 159069154
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
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(3-ethylphenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(3-methylphenyl)pyrazole-4-carboxamide);N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-3-(3-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 165011565
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide;deuteriomethylphosphane;ethyl 3-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate;ethyl 3-iodo-1-methylpyrazole-4-carboxylate;methane
CID 167575695
N-[(3S)-1-amino-5,5-dimethyl-1,2-dioxohexan-3-yl]-1-methyl-3-phenylpyrazole-4-carboxamide
CID 142753508
N-[4-amino-1-(3,5-difluorophenyl)-3,4-dioxobutan-2-yl]-3-(2-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 134397577
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide (CID 134396763) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is SJWXRXVSRODPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-26-12-16(18(25-26)14-7-9-15(22)10-8-14)21(29)24-17(19(27)20(23)28)11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H2,23,28)(H,24,29).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 1.62, 7 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)-3-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134396763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).