N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide

C19H19ClN6O4S — CID 41086984

IUPACN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C19H19ClN6O4S/c20-13-3-1-4-14(9-13)26-17(15-10-31(29,30)11-16(15)24-26)23-19(28)18(27)22-5-2-7-25-8-6-21-12-25/h1,3-4,6,8-9,12H,2,5,7,10-11H2,(H,22,27)(H,23,28)
InChIKeyYENNBSIRXXOLHV-UHFFFAOYSA-N
MW462.92 g/mol
LogP1.30
Rot. Bonds6

About N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide

N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide (PubChem CID 41086984) has the molecular formula C19H19ClN6O4S and a molecular weight of 462.92 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide
PubChem CID41086984
Molecular FormulaC19H19ClN6O4S
Molecular Weight462.92 g/mol
Exact Mass462.09
IUPAC NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide
SMILESO=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C19H19ClN6O4S/c20-13-3-1-4-14(9-13)26-17(15-10-31(29,30)11-16(15)24-26)23-19(28)18(27)22-5-2-7-25-8-6-21-12-25/h1,3-4,6,8-9,12H,2,5,7,10-11H2,(H,22,27)(H,23,28)
InChIKeyYENNBSIRXXOLHV-UHFFFAOYSA-N
XLogP1.30
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(2-phenylethyl)oxamide
CID 41326248
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 18586471
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 16813154
N-butyl-N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7424044
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-dimethylbutanamide
CID 16812404
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-(3-propan-2-yloxypropyl)oxamide
CID 7424527
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 16813150
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 18586420
N'-(2,3-dichlorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 3107625
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 4181234
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
N'-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
CID 7424050

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]-N-(3-imidazol-1-ylpropyl)oxamide?
The IUPAC name of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide (CID 41086984) is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide is O=C(NCCCn1ccnc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide?
The InChIKey is YENNBSIRXXOLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O4S/c20-13-3-1-4-14(9-13)26-17(15-10-31(29,30)11-16(15)24-26)23-19(28)18(27)22-5-2-7-25-8-6-21-12-25/h1,3-4,6,8-9,12H,2,5,7,10-11H2,(H,22,27)(H,23,28).
What are the key properties of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide?
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-imidazol-1-ylpropyl)oxamide has a molecular weight of 462.92 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-N-(3-imidazol-1-ylpropyl)oxamide is sourced from PubChem (CID 41086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).