N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide

C20H21N3O4S — CID 93131388

About N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide (PubChem CID 93131388) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
• PubChem CID: 93131388
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
• SMILES: CCC(=O)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4S/c1-3-19(24)22(2)11-20(25)23-15(10-14(21-23)18-5-4-8-28-18)13-6-7-16-17(9-13)27-12-26-16/h4-9,15H,3,10-12H2,1-2H3/t15-/m0/s1
• InChIKey: CDXZJLGXQJMRNO-HNNXBMFYSA-N
• XLogP: 3.02
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?

The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide (CID 93131388) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide.

What is the SMILES notation for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?

The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide is CCC(=O)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?

The InChIKey is CDXZJLGXQJMRNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-19(24)22(2)11-20(25)23-15(10-14(21-23)18-5-4-8-28-18)13-6-7-16-17(9-13)27-12-26-16/h4-9,15H,3,10-12H2,1-2H3/t15-/m0/s1.

What are the key properties of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide has a molecular weight of 399.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 93131388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).