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

C20H24FN3O3S — CID 3243981

IUPAC3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H24FN3O3S/c21-15-7-9-16(10-8-15)24-20(17-12-28(26,27)13-18(17)23-24)22-19(25)11-6-14-4-2-1-3-5-14/h7-10,14H,1-6,11-13H2,(H,22,25)
InChIKeyRKBNHKKDDYYMRQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.74
Rot. Bonds5

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

3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 3243981) has the molecular formula C20H24FN3O3S and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
PubChem CID3243981
Molecular FormulaC20H24FN3O3S
Molecular Weight405.50 g/mol
Exact Mass405.15
IUPAC Name3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2
InChIInChI=1S/C20H24FN3O3S/c21-15-7-9-16(10-8-15)24-20(17-12-28(26,27)13-18(17)23-24)22-19(25)11-6-14-4-2-1-3-5-14/h7-10,14H,1-6,11-13H2,(H,22,25)
InChIKeyRKBNHKKDDYYMRQ-UHFFFAOYSA-N
XLogP3.74
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 3243981) is 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2.
What is the InChIKey of 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
The InChIKey is RKBNHKKDDYYMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S/c21-15-7-9-16(10-8-15)24-20(17-12-28(26,27)13-18(17)23-24)22-19(25)11-6-14-4-2-1-3-5-14/h7-10,14H,1-6,11-13H2,(H,22,25).
What are the key properties of 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?
3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 3243981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).