1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C18H32N4O — CID 97048821

About 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 97048821) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• PubChem CID: 97048821
• Molecular Formula: C18H32N4O
• Molecular Weight: 320.48 g/mol
• Exact Mass: 320.26
• IUPAC Name: 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• SMILES: Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N(C1CC1)[C@@H](C)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-11(2)14(5)22(16-8-9-16)18(23)19-12(3)10-17-13(4)20-21(7)15(17)6/h11-12,14,16H,8-10H2,1-7H3,(H,19,23)/t12-,14-/m0/s1
• InChIKey: JBQOEQMMZUBZFL-JSGCOSHPSA-N
• XLogP: 3.19
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The IUPAC name of 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 97048821) is 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

What is the SMILES notation for 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The canonical SMILES for 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N(C1CC1)[C@@H](C)C(C)C.

What is the InChIKey of 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

The InChIKey is JBQOEQMMZUBZFL-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H32N4O/c1-11(2)14(5)22(16-8-9-16)18(23)19-12(3)10-17-13(4)20-21(7)15(17)6/h11-12,14,16H,8-10H2,1-7H3,(H,19,23)/t12-,14-/m0/s1.

What are the key properties of 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea?

1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 320.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[(2S)-3-methylbutan-2-yl]-3-[(2S)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 97048821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).