N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide

C21H20N4O3 — CID 134396938

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
SMILESCn1ncc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H20N4O3/c1-25-18(16(13-23-25)15-10-6-3-7-11-15)21(28)24-17(19(26)20(22)27)12-14-8-4-2-5-9-14/h2-11,13,17H,12H2,1H3,(H2,22,27)(H,24,28)
InChIKeyMMVBLCVHNYXDPL-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.48
Rot. Bonds7

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide (PubChem CID 134396938) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
PubChem CID134396938
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
SMILESCn1ncc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIInChI=1S/C21H20N4O3/c1-25-18(16(13-23-25)15-10-6-3-7-11-15)21(28)24-17(19(26)20(22)27)12-14-8-4-2-5-9-14/h2-11,13,17H,12H2,1H3,(H2,22,27)(H,24,28)
InChIKeyMMVBLCVHNYXDPL-UHFFFAOYSA-N
XLogP1.48
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.48
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-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluoro-1-phenylpyrazole-5-carboxamide
CID 142753568
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 153484023
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenylfuran-2-carboxamide
CID 142753560
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)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
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-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyltriazole-4-carboxamide
CID 142753841
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)-4-phenyl-1,2,5-thiadiazole-3-carboxamide
CID 134397603

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide (CID 134396938) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide is Cn1ncc(-c2ccccc2)c1C(=O)NC(Cc1ccccc1)C(=O)C(N)=O.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide?
The InChIKey is MMVBLCVHNYXDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-25-18(16(13-23-25)15-10-6-3-7-11-15)21(28)24-17(19(26)20(22)27)12-14-8-4-2-5-9-14/h2-11,13,17H,12H2,1H3,(H2,22,27)(H,24,28).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.48, 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)-1-methyl-4-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 134396938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).