N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide

C21H17N5O3S — CID 148869983

IUPACN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cn[nH]c1-c1ccccn1
InChIInChI=1S/C21H17N5O3S/c22-20(28)19(27)16(9-12-11-30-17-7-2-1-5-13(12)17)25-21(29)14-10-24-26-18(14)15-6-3-4-8-23-15/h1-8,10-11,16H,9H2,(H2,22,28)(H,24,26)(H,25,29)
InChIKeyPAZBUAYKRHGVPA-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.08
Rot. Bonds7

About N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide

N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide (PubChem CID 148869983) has the molecular formula C21H17N5O3S and a molecular weight of 419.47 g/mol. Its IUPAC name is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
PubChem CID148869983
Molecular FormulaC21H17N5O3S
Molecular Weight419.47 g/mol
Exact Mass419.11
IUPAC NameN-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
SMILESNC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cn[nH]c1-c1ccccn1
InChIInChI=1S/C21H17N5O3S/c22-20(28)19(27)16(9-12-11-30-17-7-2-1-5-13(12)17)25-21(29)14-10-24-26-18(14)15-6-3-4-8-23-15/h1-8,10-11,16H,9H2,(H2,22,28)(H,24,26)(H,25,29)
InChIKeyPAZBUAYKRHGVPA-UHFFFAOYSA-N
XLogP2.08
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-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-(1H-pyrrol-3-yl)butan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide
CID 146702892
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1,3-oxazole-5-carboxamide
CID 153385466
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385622
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-2-methyl-3-pyridin-2-ylimidazole-4-carboxamide
CID 153385785
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-3-pyridin-3-ylimidazole-4-carboxamide
CID 153386123
N-[1-amino-5-(1-benzothiophen-3-yl)-1,2-dioxopentan-3-yl]-2-pyridin-2-ylpyrazole-3-carboxamide
CID 147427786
N-(4-amino-3,4-dioxo-1-thiophen-3-ylbutan-2-yl)-5-pyridin-2-yl-1,2-thiazole-4-carboxamide
CID 147899427
N-(4-amino-3,4-dioxo-1-pyridin-3-ylbutan-2-yl)-5-pyridin-2-yl-1,2-thiazole-4-carboxamide
CID 153385966
1-(5-amino-1H-pyrazol-4-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 65360118
5-pyridin-2-yl-1H-pyrazole-4-carboxylic acid;dihydrochloride
CID 121229973
N-[4-amino-1-(furan-3-yl)-3,4-dioxobutan-2-yl]-4-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 153386324
N-[4-amino-1-(1H-indol-3-yl)-3,4-dioxobutan-2-yl]-3-methyl-4-pyridin-2-yl-1,2-thiazole-5-carboxamide
CID 153386267

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide (CID 148869983) is N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide is NC(=O)C(=O)C(Cc1csc2ccccc12)NC(=O)c1cn[nH]c1-c1ccccn1.
What is the InChIKey of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide?
The InChIKey is PAZBUAYKRHGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3S/c22-20(28)19(27)16(9-12-11-30-17-7-2-1-5-13(12)17)25-21(29)14-10-24-26-18(14)15-6-3-4-8-23-15/h1-8,10-11,16H,9H2,(H2,22,28)(H,24,26)(H,25,29).
What are the key properties of N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide?
N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-(1-benzothiophen-3-yl)-3,4-dioxobutan-2-yl]-5-pyridin-2-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 148869983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).