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

C26H34ClN5O3S — CID 93131773

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

3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93131773) has the molecular formula C26H34ClN5O3S and a molecular weight of 532.11 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-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-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93131773
• Molecular Formula: C26H34ClN5O3S
• Molecular Weight: 532.11 g/mol
• Exact Mass: 531.21
• IUPAC Name: 3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C26H34ClN5O3S/c1-26(2,3)28-25(34)31(11-10-30-12-14-35-15-13-30)18-24(33)32-22(19-7-4-5-8-20(19)27)17-21(29-32)23-9-6-16-36-23/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,28,34)/t22-/m1/s1
• InChIKey: ACDDMFBDRIMEMB-JOCHJYFZSA-N
• XLogP: 4.22
• 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	532.11
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-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-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93131773) is 3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-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-[(3R)-3-(2-chlorophenyl)-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-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is CC(C)(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1Cl.

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

The InChIKey is ACDDMFBDRIMEMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34ClN5O3S/c1-26(2,3)28-25(34)31(11-10-30-12-14-35-15-13-30)18-24(33)32-22(19-7-4-5-8-20(19)27)17-21(29-32)23-9-6-16-36-23/h4-9,16,22H,10-15,17-18H2,1-3H3,(H,28,34)/t22-/m1/s1.

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

3-tert-butyl-1-[2-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 532.11 g/mol, XLogP of 4.22, 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-[(3R)-3-(2-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93131773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).