1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea

C18H30N6O — CID 95320653

About 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea

1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea (PubChem CID 95320653) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea
• PubChem CID: 95320653
• Molecular Formula: C18H30N6O
• Molecular Weight: 346.48 g/mol
• Exact Mass: 346.25
• IUPAC Name: 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea
• SMILES: Cc1cc(C)n(C[C@@H](C)CNC(=O)Nc2cc(CC(C)C)nn2C)n1
• InChI: InChI=1S/C18H30N6O/c1-12(2)7-16-9-17(23(6)22-16)20-18(25)19-10-13(3)11-24-15(5)8-14(4)21-24/h8-9,12-13H,7,10-11H2,1-6H3,(H2,19,20,25)/t13-/m0/s1
• InChIKey: BTSQYKZKZAAQOK-ZDUSSCGKSA-N
• XLogP: 2.89
• TPSA: 76.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea (CID 95320653) is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea is Cc1cc(C)n(C[C@@H](C)CNC(=O)Nc2cc(CC(C)C)nn2C)n1.

What is the InChIKey of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea?

The InChIKey is BTSQYKZKZAAQOK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N6O/c1-12(2)7-16-9-17(23(6)22-16)20-18(25)19-10-13(3)11-24-15(5)8-14(4)21-24/h8-9,12-13H,7,10-11H2,1-6H3,(H2,19,20,25)/t13-/m0/s1.

What are the key properties of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea?

1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea has a molecular weight of 346.48 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]urea is sourced from PubChem (CID 95320653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).