1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

C18H25N5O — CID 126444909

About 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 126444909) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
• PubChem CID: 126444909
• Molecular Formula: C18H25N5O
• Molecular Weight: 327.43 g/mol
• Exact Mass: 327.21
• IUPAC Name: 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
• SMILES: C[C@@H](NC(=O)N(C)Cc1ccc2c(c1)CN(C)C2)c1cnn(C)c1
• InChI: InChI=1S/C18H25N5O/c1-13(17-8-19-23(4)12-17)20-18(24)22(3)9-14-5-6-15-10-21(2)11-16(15)7-14/h5-8,12-13H,9-11H2,1-4H3,(H,20,24)/t13-/m1/s1
• InChIKey: IQTOSEOBNGSZLG-CYBMUJFWSA-N
• XLogP: 2.27
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.43
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?

The IUPAC name of 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 126444909) is 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.

What is the SMILES notation for 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?

The canonical SMILES for 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@@H](NC(=O)N(C)Cc1ccc2c(c1)CN(C)C2)c1cnn(C)c1.

What is the InChIKey of 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?

The InChIKey is IQTOSEOBNGSZLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13(17-8-19-23(4)12-17)20-18(24)22(3)9-14-5-6-15-10-21(2)11-16(15)7-14/h5-8,12-13H,9-11H2,1-4H3,(H,20,24)/t13-/m1/s1.

What are the key properties of 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?

1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 327.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 126444909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).