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

C18H19ClN4O5S — CID 18586471

IUPACN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCC1CCCO1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C18H19ClN4O5S/c19-11-3-1-4-12(7-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-5-2-6-28-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,24)(H,21,25)
InChIKeyDXJRPTXNYPKEJU-UHFFFAOYSA-N
MW438.89 g/mol
LogP1.19
Rot. Bonds4

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

N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 18586471) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
PubChem CID18586471
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC NameN'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCC1CCCO1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2
InChIInChI=1S/C18H19ClN4O5S/c19-11-3-1-4-12(7-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-5-2-6-28-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,24)(H,21,25)
InChIKeyDXJRPTXNYPKEJU-UHFFFAOYSA-N
XLogP1.19
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 51.19
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-(3-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41427020
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]-3,3-dimethylbutanamide
CID 16812404
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(furan-2-ylmethyl)oxamide
CID 16813152
N'-[2-(4-fluorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7423979
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
1-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 94676392
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-nitrobenzamide
CID 5069615
N'-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 16813150
N'-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N-[(4-methylphenyl)methyl]oxamide
CID 18586375
3-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propanamide
CID 19237283
6-N-(3-chlorophenyl)-2-N-(oxolan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109096215

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-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide (CID 18586471) is N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide is O=C(NCC1CCCO1)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-(oxolan-2-ylmethyl)oxamide?
The InChIKey is DXJRPTXNYPKEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S/c19-11-3-1-4-12(7-11)23-16(14-9-29(26,27)10-15(14)22-23)21-18(25)17(24)20-8-13-5-2-6-28-13/h1,3-4,7,13H,2,5-6,8-10H2,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide?
N'-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 438.89 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 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]-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18586471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).