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

C20H17ClN4O4S — CID 2160425

IUPAC4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)C3)c1C
InChIInChI=1S/C20H17ClN4O4S/c1-11-4-3-5-17(12(11)2)24-19(14-9-30(29)10-16(14)23-24)22-20(26)13-6-7-15(21)18(8-13)25(27)28/h3-8H,9-10H2,1-2H3,(H,22,26)
InChIKeyKTMUTVJNNNFNMM-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.07
Rot. Bonds4

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

4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 2160425) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID2160425
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)C3)c1C
InChIInChI=1S/C20H17ClN4O4S/c1-11-4-3-5-17(12(11)2)24-19(14-9-30(29)10-16(14)23-24)22-20(26)13-6-7-15(21)18(8-13)25(27)28/h3-8H,9-10H2,1-2H3,(H,22,26)
InChIKeyKTMUTVJNNNFNMM-UHFFFAOYSA-N
XLogP4.07
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-nitrobenzamide
CID 4067648
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 5056426
4-chloro-N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 11883674
2-methyl-N-[(5S)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 11883775
N-[(5R)-2-(2-methylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 11883721
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methoxybenzamide
CID 11877741
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 41060149
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,4,5-trimethoxybenzamide
CID 41060243
N-[(5R)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 41060159
2-bromo-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3430003
N-[(5S)-2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]furan-2-carboxamide
CID 11863418
N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-methoxybenzamide
CID 2160365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide (CID 2160425) is 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CS(=O)C3)c1C.
What is the InChIKey of 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is KTMUTVJNNNFNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-11-4-3-5-17(12(11)2)24-19(14-9-30(29)10-16(14)23-24)22-20(26)13-6-7-15(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-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 444.90 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,3-dimethylphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 2160425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).