3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea

C27H37N5O3S — CID 83288227

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

3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 83288227) has the molecular formula C27H37N5O3S and a molecular weight of 511.69 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 83288227
• Molecular Formula: C27H37N5O3S
• Molecular Weight: 511.69 g/mol
• Exact Mass: 511.26
• IUPAC Name: 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C27H37N5O3S/c1-20-7-9-21(10-8-20)23-18-22(24-6-5-17-36-24)29-32(23)25(33)19-31(26(34)28-27(2,3)4)12-11-30-13-15-35-16-14-30/h5-10,17,23H,11-16,18-19H2,1-4H3,(H,28,34)
• InChIKey: QXAAMOWLPMRDEU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 83288227) is 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea.

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

The canonical SMILES for 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)(C)C)cc1.

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

The InChIKey is QXAAMOWLPMRDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3S/c1-20-7-9-21(10-8-20)23-18-22(24-6-5-17-36-24)29-32(23)25(33)19-31(26(34)28-27(2,3)4)12-11-30-13-15-35-16-14-30/h5-10,17,23H,11-16,18-19H2,1-4H3,(H,28,34).

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

3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 511.69 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 83288227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).