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

C16H18FN3O3S — CID 4548051

IUPACN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
SMILESCCCCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C16H18FN3O3S/c1-2-3-4-15(21)18-16-13-9-24(22,23)10-14(13)19-20(16)12-7-5-11(17)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,21)
InChIKeyLYTKWPRTSBKVDG-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.57
Rot. Bonds5

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

N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide (PubChem CID 4548051) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
PubChem CID4548051
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC NameN-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide
SMILESCCCCC(=O)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C16H18FN3O3S/c1-2-3-4-15(21)18-16-13-9-24(22,23)10-14(13)19-20(16)12-7-5-11(17)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,21)
InChIKeyLYTKWPRTSBKVDG-UHFFFAOYSA-N
XLogP2.57
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]pentanamide?
The IUPAC name of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide (CID 4548051) is N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide is CCCCC(=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]pentanamide?
The InChIKey is LYTKWPRTSBKVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-2-3-4-15(21)18-16-13-9-24(22,23)10-14(13)19-20(16)12-7-5-11(17)6-8-12/h5-8H,2-4,9-10H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide?
N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pentanamide has a molecular weight of 351.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]pentanamide is sourced from PubChem (CID 4548051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).