1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C13H17F3N6OS — CID 30920701

About 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 30920701) has the molecular formula C13H17F3N6OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• PubChem CID: 30920701
• Molecular Formula: C13H17F3N6OS
• Molecular Weight: 362.38 g/mol
• Exact Mass: 362.11
• IUPAC Name: 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• SMILES: Cc1nn(C(C)C)c(C)c1CNC(=O)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C13H17F3N6OS/c1-6(2)22-8(4)9(7(3)21-22)5-17-11(23)18-12-20-19-10(24-12)13(14,15)16/h6H,5H2,1-4H3,(H2,17,18,20,23)
• InChIKey: BBPAVRMNJRBUIT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.38
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The IUPAC name of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 30920701) is 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

What is the SMILES notation for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The canonical SMILES for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1nn(C(C)C)c(C)c1CNC(=O)Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

The InChIKey is BBPAVRMNJRBUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6OS/c1-6(2)22-8(4)9(7(3)21-22)5-17-11(23)18-12-20-19-10(24-12)13(14,15)16/h6H,5H2,1-4H3,(H2,17,18,20,23).

What are the key properties of 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?

1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 362.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 30920701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).