N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H33N3O8 — CID 171672093

About N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672093) has the molecular formula C25H33N3O8 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171672093
• Molecular Formula: C25H33N3O8
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: C=Cn1ncc(CN(Cc2ccccc2)CC2CCCO2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H25N3O.C6H8O7/c1-3-22-16(2)18(12-20-22)14-21(15-19-10-7-11-23-19)13-17-8-5-4-6-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-9,12,19H,1,7,10-11,13-15H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: FCYROMWTUDRNST-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 162.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672093) is N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is C=Cn1ncc(CN(Cc2ccccc2)CC2CCCO2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is FCYROMWTUDRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C6H8O7/c1-3-22-16(2)18(12-20-22)14-21(15-19-10-7-11-23-19)13-17-8-5-4-6-9-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-9,12,19H,1,7,10-11,13-15H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?

N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 503.55 g/mol, XLogP of 2.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).