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

C18H13ClN4O5S — CID 5069615

IUPACN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN4O5S/c19-12-2-1-3-14(8-12)22-17(15-9-29(27,28)10-16(15)21-22)20-18(24)11-4-6-13(7-5-11)23(25)26/h1-8H,9-10H2,(H,20,24)
InChIKeyITOAIYXSSQRLPS-UHFFFAOYSA-N
MW432.85 g/mol
LogP3.11
Rot. Bonds4

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

N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 5069615) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID5069615
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC NameN-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN4O5S/c19-12-2-1-3-14(8-12)22-17(15-9-29(27,28)10-16(15)21-22)20-18(24)11-4-6-13(7-5-11)23(25)26/h1-8H,9-10H2,(H,20,24)
InChIKeyITOAIYXSSQRLPS-UHFFFAOYSA-N
XLogP3.11
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 53.11
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide (CID 5069615) is N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is ITOAIYXSSQRLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c19-12-2-1-3-14(8-12)22-17(15-9-29(27,28)10-16(15)21-22)20-18(24)11-4-6-13(7-5-11)23(25)26/h1-8H,9-10H2,(H,20,24).
What are the key properties of N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide?
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 432.85 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 5069615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).