1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

C17H27N5OS — CID 56787628

About 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (PubChem CID 56787628) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
• PubChem CID: 56787628
• Molecular Formula: C17H27N5OS
• Molecular Weight: 349.50 g/mol
• Exact Mass: 349.19
• IUPAC Name: 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea
• SMILES: CCc1nc(C(C)NC(=O)NCC(C)Cn2nc(C)cc2C)cs1
• InChI: InChI=1S/C17H27N5OS/c1-6-16-20-15(10-24-16)14(5)19-17(23)18-8-11(2)9-22-13(4)7-12(3)21-22/h7,10-11,14H,6,8-9H2,1-5H3,(H2,18,19,23)
• InChIKey: FKYKRTGBJJCWNF-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.50
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?

The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea (CID 56787628) is 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea.

What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?

The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is CCc1nc(C(C)NC(=O)NCC(C)Cn2nc(C)cc2C)cs1.

What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?

The InChIKey is FKYKRTGBJJCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS/c1-6-16-20-15(10-24-16)14(5)19-17(23)18-8-11(2)9-22-13(4)7-12(3)21-22/h7,10-11,14H,6,8-9H2,1-5H3,(H2,18,19,23).

What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea?

1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea has a molecular weight of 349.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-(2-ethyl-1,3-thiazol-4-yl)ethyl]urea is sourced from PubChem (CID 56787628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).