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

C25H23N3O5S — CID 93131386

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

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide (PubChem CID 93131386) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 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]-4-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
• PubChem CID: 93131386
• Molecular Formula: C25H23N3O5S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.14
• IUPAC Name: N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
• SMILES: COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C25H23N3O5S/c1-27(25(30)16-5-8-18(31-2)9-6-16)14-24(29)28-20(13-19(26-28)23-4-3-11-34-23)17-7-10-21-22(12-17)33-15-32-21/h3-12,20H,13-15H2,1-2H3/t20-/m0/s1
• InChIKey: FDYVMUJIOHEISE-FQEVSTJZSA-N
• XLogP: 3.94
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-4-methoxy-N-methylbenzamide?

The IUPAC name of N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide (CID 93131386) is N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide.

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]-4-methoxy-N-methylbenzamide?

The canonical SMILES for N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc3c(c2)OCO3)cc1.

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]-4-methoxy-N-methylbenzamide?

The InChIKey is FDYVMUJIOHEISE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H23N3O5S/c1-27(25(30)16-5-8-18(31-2)9-6-16)14-24(29)28-20(13-19(26-28)23-4-3-11-34-23)17-7-10-21-22(12-17)33-15-32-21/h3-12,20H,13-15H2,1-2H3/t20-/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]-4-methoxy-N-methylbenzamide?

N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide has a molecular weight of 477.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 93131386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).