3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C31H43N5O6 — CID 98404405

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

3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98404405) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 98404405
• Molecular Formula: C31H43N5O6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.32
• IUPAC Name: 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)[C@H](c3ccc(OC)c(OC)c3)C2)cc1
• InChI: InChI=1S/C31H43N5O6/c1-31(2,3)32-30(38)35(14-13-34-15-17-42-18-16-34)21-29(37)36-26(23-9-12-27(40-5)28(19-23)41-6)20-25(33-36)22-7-10-24(39-4)11-8-22/h7-12,19,26H,13-18,20-21H2,1-6H3,(H,32,38)/t26-/m0/s1
• InChIKey: GMGGJNIVOGMAFR-SANMLTNESA-N
• XLogP: 3.53
• TPSA: 105.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 98404405) is 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)(C)C)[C@H](c3ccc(OC)c(OC)c3)C2)cc1.

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

The InChIKey is GMGGJNIVOGMAFR-SANMLTNESA-N. The full InChI is InChI=1S/C31H43N5O6/c1-31(2,3)32-30(38)35(14-13-34-15-17-42-18-16-34)21-29(37)36-26(23-9-12-27(40-5)28(19-23)41-6)20-25(33-36)22-7-10-24(39-4)11-8-22/h7-12,19,26H,13-18,20-21H2,1-6H3,(H,32,38)/t26-/m0/s1.

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

3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 581.71 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98404405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).