1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea

C19H29N5O — CID 95771367

About 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea

1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea (PubChem CID 95771367) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
• PubChem CID: 95771367
• Molecular Formula: C19H29N5O
• Molecular Weight: 343.48 g/mol
• Exact Mass: 343.24
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
• SMILES: CC(C)[C@H](NC(=O)NC[C@H](c1cnn(C)c1)N(C)C)c1ccccc1
• InChI: InChI=1S/C19H29N5O/c1-14(2)18(15-9-7-6-8-10-15)22-19(25)20-12-17(23(3)4)16-11-21-24(5)13-16/h6-11,13-14,17-18H,12H2,1-5H3,(H2,20,22,25)/t17-,18+/m1/s1
• InChIKey: QITLTVXRZKCLJP-MSOLQXFVSA-N
• XLogP: 2.72
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.48
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea?

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea (CID 95771367) is 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea.

What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea?

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea is CC(C)[C@H](NC(=O)NC[C@H](c1cnn(C)c1)N(C)C)c1ccccc1.

What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea?

The InChIKey is QITLTVXRZKCLJP-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N5O/c1-14(2)18(15-9-7-6-8-10-15)22-19(25)20-12-17(23(3)4)16-11-21-24(5)13-16/h6-11,13-14,17-18H,12H2,1-5H3,(H2,20,22,25)/t17-,18+/m1/s1.

What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea?

1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea has a molecular weight of 343.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 95771367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).