1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea

C21H28N6O — CID 126433746

About 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea

1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea (PubChem CID 126433746) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea.

Molecular Properties

• Compound Name: 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea
• PubChem CID: 126433746
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea
• SMILES: CC(C)CN(Cc1cnn(C)c1)C(=O)N[C@H](Cn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-17(2)13-26(15-18-12-23-25(3)14-18)21(28)24-20(16-27-11-7-10-22-27)19-8-5-4-6-9-19/h4-12,14,17,20H,13,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1
• InChIKey: JVYCYULHFSOIOJ-HXUWFJFHSA-N
• XLogP: 3.23
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea?

The IUPAC name of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea (CID 126433746) is 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea.

What is the SMILES notation for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea?

The canonical SMILES for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea is CC(C)CN(Cc1cnn(C)c1)C(=O)N[C@H](Cn1cccn1)c1ccccc1.

What is the InChIKey of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea?

The InChIKey is JVYCYULHFSOIOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N6O/c1-17(2)13-26(15-18-12-23-25(3)14-18)21(28)24-20(16-27-11-7-10-22-27)19-8-5-4-6-9-19/h4-12,14,17,20H,13,15-16H2,1-3H3,(H,24,28)/t20-/m1/s1.

What are the key properties of 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea?

1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea has a molecular weight of 380.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea is sourced from PubChem (CID 126433746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).