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

C25H36N6O3S — CID 93131819

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

3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 93131819) has the molecular formula C25H36N6O3S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-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-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 93131819
• Molecular Formula: C25H36N6O3S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.26
• IUPAC Name: 3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea
• SMILES: Cn1cccc1[C@H]1CC(c2cccs2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C25H36N6O3S/c1-25(2,3)26-24(33)30(11-10-29-12-14-34-15-13-29)18-23(32)31-21(20-7-5-9-28(20)4)17-19(27-31)22-8-6-16-35-22/h5-9,16,21H,10-15,17-18H2,1-4H3,(H,26,33)/t21-/m1/s1
• InChIKey: JLYDBFFTUCHIQQ-OAQYLSRUSA-N
• XLogP: 2.91
• TPSA: 82.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-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-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea (CID 93131819) is 3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-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-(1-methylpyrrol-2-yl)-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-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is Cn1cccc1[C@H]1CC(c2cccs2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)(C)C.

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

The InChIKey is JLYDBFFTUCHIQQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N6O3S/c1-25(2,3)26-24(33)30(11-10-29-12-14-34-15-13-29)18-23(32)31-21(20-7-5-9-28(20)4)17-19(27-31)22-8-6-16-35-22/h5-9,16,21H,10-15,17-18H2,1-4H3,(H,26,33)/t21-/m1/s1.

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

3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 500.67 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(3R)-3-(1-methylpyrrol-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 93131819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).