4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

C20H17ClN4O5S — CID 3332447

IUPAC4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C20H17ClN4O5S/c1-11-3-5-14(7-12(11)2)24-19(15-9-31(29,30)10-17(15)23-24)22-20(26)13-4-6-16(21)18(8-13)25(27)28/h3-8H,9-10H2,1-2H3,(H,22,26)
InChIKeyZUUCHJZZEJGLLK-UHFFFAOYSA-N
MW460.90 g/mol
LogP3.73
Rot. Bonds4

About 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide

4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 3332447) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID3332447
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1C
InChIInChI=1S/C20H17ClN4O5S/c1-11-3-5-14(7-12(11)2)24-19(15-9-31(29,30)10-17(15)23-24)22-20(26)13-4-6-16(21)18(8-13)25(27)28/h3-8H,9-10H2,1-2H3,(H,22,26)
InChIKeyZUUCHJZZEJGLLK-UHFFFAOYSA-N
XLogP3.73
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide 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

4-methyl-3-nitro-N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4277843
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4621626
4-chloro-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4588922
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
2-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-5-nitrobenzamide
CID 4591251
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexanecarboxamide
CID 5211081
N-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 5215297
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 3276414

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (CID 3332447) is 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)(=O)C3)cc1C.
What is the InChIKey of 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is ZUUCHJZZEJGLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-11-3-5-14(7-12(11)2)24-19(15-9-31(29,30)10-17(15)23-24)22-20(26)13-4-6-16(21)18(8-13)25(27)28/h3-8H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 460.90 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 3332447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).