2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol

C29H35N3O10 — CID 171672174

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol (PubChem CID 171672174) has the molecular formula C29H35N3O10 and a molecular weight of 585.61 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol
• PubChem CID: 171672174
• Molecular Formula: C29H35N3O10
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol
• SMILES: COc1ccc(CN(Cc2cn[nH]c2-c2ccc(O)cc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H27N3O3.C6H8O7/c1-28-21-10-4-17(5-11-21)14-26(16-22-3-2-12-29-22)15-19-13-24-25-23(19)18-6-8-20(27)9-7-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,13,22,27H,2-3,12,14-16H2,1H3,(H,24,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: LLPGJAGPESDBAV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 202.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol?

The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol (CID 171672174) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol.

What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol?

The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol is COc1ccc(CN(Cc2cn[nH]c2-c2ccc(O)cc2)CC2CCCO2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol?

The InChIKey is LLPGJAGPESDBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C6H8O7/c1-28-21-10-4-17(5-11-21)14-26(16-22-3-2-12-29-22)15-19-13-24-25-23(19)18-6-8-20(27)9-7-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-11,13,22,27H,2-3,12,14-16H2,1H3,(H,24,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol?

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol has a molecular weight of 585.61 g/mol, XLogP of 2.72, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol is sourced from PubChem (CID 171672174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).