N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide

C19H16ClN5O4S — CID 16813150

IUPACN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H16ClN5O4S/c20-13-3-5-14(6-4-13)25-17(15-10-30(28,29)11-16(15)24-25)23-19(27)18(26)22-9-12-2-1-7-21-8-12/h1-8H,9-11H2,(H,22,26)(H,23,27)
InChIKeyKWQALOAZVGLJBS-UHFFFAOYSA-N
MW445.89 g/mol
LogP1.60
Rot. Bonds4

About N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide

N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide (PubChem CID 16813150) has the molecular formula C19H16ClN5O4S and a molecular weight of 445.89 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
PubChem CID16813150
Molecular FormulaC19H16ClN5O4S
Molecular Weight445.89 g/mol
Exact Mass445.06
IUPAC NameN'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
SMILESO=C(NCc1cccnc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2
InChIInChI=1S/C19H16ClN5O4S/c20-13-3-5-14(6-4-13)25-17(15-10-30(28,29)11-16(15)24-25)23-19(27)18(26)22-9-12-2-1-7-21-8-12/h1-8H,9-11H2,(H,22,26)(H,23,27)
InChIKeyKWQALOAZVGLJBS-UHFFFAOYSA-N
XLogP1.60
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide
CID 16813152
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
N'-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2244301
N'-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 18584362
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586420
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
N'-(2,4-dichlorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2818710
1-(4-chlorophenyl)-3-methyl-5-propan-2-yl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42818370
1-(4-chlorophenyl)-3,5-diethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 46140641
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
N-(pyridin-3-ylmethyl)-N'-[4-(1,2,4-triazol-1-yl)phenyl]oxamide
CID 86995384
N'-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 29151701

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide?
The IUPAC name of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide (CID 16813150) is N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide is O=C(NCc1cccnc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide?
The InChIKey is KWQALOAZVGLJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4S/c20-13-3-5-14(6-4-13)25-17(15-10-30(28,29)11-16(15)24-25)23-19(27)18(26)22-9-12-2-1-7-21-8-12/h1-8H,9-11H2,(H,22,26)(H,23,27).
What are the key properties of N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide?
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide has a molecular weight of 445.89 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide is sourced from PubChem (CID 16813150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).