1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea

C21H26N4O3S — CID 46138886

About 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea

1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea (PubChem CID 46138886) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 46138886
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
• SMILES: COc1ccccc1C1CC(c2cccs2)=NN1C(=O)CN(C)C(=O)NC(C)C
• InChI: InChI=1S/C21H26N4O3S/c1-14(2)22-21(27)24(3)13-20(26)25-17(15-8-5-6-9-18(15)28-4)12-16(23-25)19-10-7-11-29-19/h5-11,14,17H,12-13H2,1-4H3,(H,22,27)
• InChIKey: JXJKIQDBPXLKHL-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea (CID 46138886) is 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea.

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

The canonical SMILES for 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea is COc1ccccc1C1CC(c2cccs2)=NN1C(=O)CN(C)C(=O)NC(C)C.

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

The InChIKey is JXJKIQDBPXLKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(2)22-21(27)24(3)13-20(26)25-17(15-8-5-6-9-18(15)28-4)12-16(23-25)19-10-7-11-29-19/h5-11,14,17H,12-13H2,1-4H3,(H,22,27).

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

1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 414.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 46138886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).