1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

C22H30N6O — CID 75390009

About 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea

1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (PubChem CID 75390009) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• PubChem CID: 75390009
• Molecular Formula: C22H30N6O
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.25
• IUPAC Name: 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
• SMILES: Cc1nn(C)c(C)c1CC(C)NC(=O)NC(C)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C22H30N6O/c1-15(11-21-17(3)26-27(5)18(21)4)24-22(29)25-16(2)20-12-23-28(14-20)13-19-9-7-6-8-10-19/h6-10,12,14-16H,11,13H2,1-5H3,(H2,24,25,29)
• InChIKey: LQNRQGGEWCIGKS-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea (CID 75390009) is 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea.

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

The canonical SMILES for 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is Cc1nn(C)c(C)c1CC(C)NC(=O)NC(C)c1cnn(Cc2ccccc2)c1.

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

The InChIKey is LQNRQGGEWCIGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-15(11-21-17(3)26-27(5)18(21)4)24-22(29)25-16(2)20-12-23-28(14-20)13-19-9-7-6-8-10-19/h6-10,12,14-16H,11,13H2,1-5H3,(H2,24,25,29).

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

1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea has a molecular weight of 394.52 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1-benzylpyrazol-4-yl)ethyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea is sourced from PubChem (CID 75390009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).