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

C18H21FN4O4S — CID 18586421

IUPACN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H21FN4O4S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-28(26,27)10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHLZMGEGBDZHOSJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.54
Rot. Bonds5

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

N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (PubChem CID 18586421) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
PubChem CID18586421
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC NameN'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide
SMILESCC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C18H21FN4O4S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-28(26,27)10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyHLZMGEGBDZHOSJ-UHFFFAOYSA-N
XLogP1.54
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The IUPAC name of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide (CID 18586421) is N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide is CC(C)CCNC(=O)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
The InChIKey is HLZMGEGBDZHOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-11(2)7-8-20-17(24)18(25)21-16-14-9-28(26,27)10-15(14)22-23(16)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide?
N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide has a molecular weight of 408.46 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-(3-methylbutyl)oxamide is sourced from PubChem (CID 18586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).