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

C25H24N4O5S — CID 42817593

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

1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea (PubChem CID 42817593) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
• PubChem CID: 42817593
• Molecular Formula: C25H24N4O5S
• Molecular Weight: 492.56 g/mol
• Exact Mass: 492.15
• IUPAC Name: 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
• SMILES: COc1ccccc1NC(=O)N(C)CC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O5S/c1-28(25(31)26-17-6-3-4-7-20(17)32-2)14-24(30)29-19(13-18(27-29)23-8-5-11-35-23)16-9-10-21-22(12-16)34-15-33-21/h3-12,19H,13-15H2,1-2H3,(H,26,31)
• InChIKey: MXGUKFZRLYQAIV-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.56
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea (CID 42817593) is 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea is COc1ccccc1NC(=O)N(C)CC(=O)N1N=C(c2cccs2)CC1c1ccc2c(c1)OCO2.

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

The InChIKey is MXGUKFZRLYQAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-28(25(31)26-17-6-3-4-7-20(17)32-2)14-24(30)29-19(13-18(27-29)23-8-5-11-35-23)16-9-10-21-22(12-16)34-15-33-21/h3-12,19H,13-15H2,1-2H3,(H,26,31).

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

1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea has a molecular weight of 492.56 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 42817593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).