N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide

C17H19FN4O4S — CID 18586420

IUPACN-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C17H19FN4O4S/c1-2-3-8-19-16(23)17(24)20-15-13-9-27(25,26)10-14(13)21-22(15)12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,19,23)(H,20,24)
InChIKeyUEAGXLYMDXYLAN-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.29
Rot. Bonds5

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

N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (PubChem CID 18586420) has the molecular formula C17H19FN4O4S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
PubChem CID18586420
Molecular FormulaC17H19FN4O4S
Molecular Weight394.43 g/mol
Exact Mass394.11
IUPAC NameN-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
SMILESCCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C17H19FN4O4S/c1-2-3-8-19-16(23)17(24)20-15-13-9-27(25,26)10-14(13)21-22(15)12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,19,23)(H,20,24)
InChIKeyUEAGXLYMDXYLAN-UHFFFAOYSA-N
XLogP1.29
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The IUPAC name of N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide (CID 18586420) is N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide.
What is the SMILES notation for N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The canonical SMILES for N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is CCCCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
The InChIKey is UEAGXLYMDXYLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4S/c1-2-3-8-19-16(23)17(24)20-15-13-9-27(25,26)10-14(13)21-22(15)12-6-4-11(18)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,19,23)(H,20,24).
What are the key properties of N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide?
N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide has a molecular weight of 394.43 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide is sourced from PubChem (CID 18586420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).