N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide

C23H20N4O3S — CID 153484023

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1csc2ccccc12
InChIInChI=1S/C23H20N4O3S/c1-27-20(17-13-31-19-10-6-5-9-15(17)19)16(12-25-27)23(30)26-18(21(28)22(24)29)11-14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyGKLRSSDZICUUFZ-UHFFFAOYSA-N
MW432.51 g/mol
LogP2.70
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 153484023) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
PubChem CID153484023
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1csc2ccccc12
InChIInChI=1S/C23H20N4O3S/c1-27-20(17-13-31-19-10-6-5-9-15(17)19)16(12-25-27)23(30)26-18(21(28)22(24)29)11-14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30)
InChIKeyGKLRSSDZICUUFZ-UHFFFAOYSA-N
XLogP2.70
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-3-yl)thiadiazole-5-carboxamide
CID 153385996
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
CID 134396938
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-(2-chlorothiophen-3-yl)-1-methylpyrazole-4-carboxamide
CID 134397631
N-(4-amino-3,4-dioxo-1-pyridin-2-ylbutan-2-yl)-1-methyl-5-pyridin-2-ylpyrazole-4-carboxamide
CID 153484047
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-benzyl-1-methylpyrazole-4-carboxamide
CID 134396806
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1-methyl-5-pyridin-4-ylpyrazole-4-carboxamide
CID 134397359
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide (CID 153484023) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)c1-c1csc2ccccc12.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is GKLRSSDZICUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-27-20(17-13-31-19-10-6-5-9-15(17)19)16(12-25-27)23(30)26-18(21(28)22(24)29)11-14-7-3-2-4-8-14/h2-10,12-13,18H,11H2,1H3,(H2,24,29)(H,26,30).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 2.70, 7 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)-5-(1-benzothiophen-3-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 153484023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).