1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

C33H39N5O6 — CID 98404497

About 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98404497) has the molecular formula C33H39N5O6 and a molecular weight of 601.70 g/mol. Its IUPAC name is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98404497
• Molecular Formula: C33H39N5O6
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.29
• IUPAC Name: 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)Nc3ccccc3OC)[C@@H](c3ccccc3)C2)c(OC)c1
• InChI: InChI=1S/C33H39N5O6/c1-41-25-13-14-26(31(21-25)43-3)28-22-29(24-9-5-4-6-10-24)38(35-28)32(39)23-37(16-15-36-17-19-44-20-18-36)33(40)34-27-11-7-8-12-30(27)42-2/h4-14,21,29H,15-20,22-23H2,1-3H3,(H,34,40)/t29-/m1/s1
• InChIKey: HJGGURGQGKIMBJ-GDLZYMKVSA-N
• XLogP: 4.26
• TPSA: 105.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea (CID 98404497) is 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)Nc3ccccc3OC)[C@@H](c3ccccc3)C2)c(OC)c1.

What is the InChIKey of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is HJGGURGQGKIMBJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39N5O6/c1-41-25-13-14-26(31(21-25)43-3)28-22-29(24-9-5-4-6-10-24)38(35-28)32(39)23-37(16-15-36-17-19-44-20-18-36)33(40)34-27-11-7-8-12-30(27)42-2/h4-14,21,29H,15-20,22-23H2,1-3H3,(H,34,40)/t29-/m1/s1.

What are the key properties of 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea?

1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 601.70 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98404497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).