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

C21H27N3O3S — CID 4606904

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

3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (PubChem CID 4606904) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
• PubChem CID: 4606904
• Molecular Formula: C21H27N3O3S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.18
• IUPAC Name: 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
• SMILES: Cc1ccccc1-n1nc2c(c1NC(=O)CCC1CCCCC1)CS(=O)(=O)C2
• InChI: InChI=1S/C21H27N3O3S/c1-15-7-5-6-10-19(15)24-21(17-13-28(26,27)14-18(17)23-24)22-20(25)12-11-16-8-3-2-4-9-16/h5-7,10,16H,2-4,8-9,11-14H2,1H3,(H,22,25)
• InChIKey: VFLJTRKIFFZWBZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?

The IUPAC name of 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide (CID 4606904) is 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide.

What is the SMILES notation for 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?

The canonical SMILES for 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is Cc1ccccc1-n1nc2c(c1NC(=O)CCC1CCCCC1)CS(=O)(=O)C2.

What is the InChIKey of 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?

The InChIKey is VFLJTRKIFFZWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15-7-5-6-10-19(15)24-21(17-13-28(26,27)14-18(17)23-24)22-20(25)12-11-16-8-3-2-4-9-16/h5-7,10,16H,2-4,8-9,11-14H2,1H3,(H,22,25).

What are the key properties of 3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide?

3-cyclohexyl-N-[2-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide has a molecular weight of 401.53 g/mol, XLogP of 3.91, 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-(2-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide is sourced from PubChem (CID 4606904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).