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

C20H22N4O4S — CID 93131676

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

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea (PubChem CID 93131676) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea.

Molecular Properties

• Compound Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
• PubChem CID: 93131676
• Molecular Formula: C20H22N4O4S
• Molecular Weight: 414.49 g/mol
• Exact Mass: 414.14
• IUPAC Name: 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
• SMILES: CCNC(=O)N(C)CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O4S/c1-3-21-20(26)23(2)11-19(25)24-15(10-14(22-24)18-5-4-8-29-18)13-6-7-16-17(9-13)28-12-27-16/h4-9,15H,3,10-12H2,1-2H3,(H,21,26)/t15-/m0/s1
• InChIKey: VOSWTFQBBMHQEU-HNNXBMFYSA-N
• XLogP: 2.82
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea (CID 93131676) is 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea.

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

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

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

The InChIKey is VOSWTFQBBMHQEU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-3-21-20(26)23(2)11-19(25)24-15(10-14(22-24)18-5-4-8-29-18)13-6-7-16-17(9-13)28-12-27-16/h4-9,15H,3,10-12H2,1-2H3,(H,21,26)/t15-/m0/s1.

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

1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea has a molecular weight of 414.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea is sourced from PubChem (CID 93131676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).