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

C23H31N3O8 — CID 171672090

IUPACN-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCn1cc(CN(Cc2ccccc2)CC2CCCO2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O.C6H8O7/c1-19-11-16(10-18-19)13-20(14-17-8-5-9-21-17)12-15-6-3-2-4-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXMOHANFHUYTSSY-UHFFFAOYSA-N
MW477.51 g/mol
LogP1.35
Rot. Bonds11

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

N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672090) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672090
Molecular FormulaC23H31N3O8
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC NameN-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCn1cc(CN(Cc2ccccc2)CC2CCCO2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H23N3O.C6H8O7/c1-19-11-16(10-18-19)13-20(14-17-8-5-9-21-17)12-15-6-3-2-4-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyXMOHANFHUYTSSY-UHFFFAOYSA-N
XLogP1.35
TPSA162.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672093
N-benzyl-1-(oxolan-2-yl)-N-[(4-prop-2-ynoxyphenyl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 155823051
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 171670365
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 171700489
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 171670363
4-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-2,6-dimethoxyphenol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672110
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[(4-methoxyphenyl)methyl]-N-[[5-(morpholin-4-ylmethyl)furan-2-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 171672175
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46954450
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-1H-pyrazol-5-yl]phenol
CID 171672174
N-[(3,5-dimethyl-2-pyrazol-1-ylphenyl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670212
N-[(3,4-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672141
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672130

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672090) is N-benzyl-N-[(1-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-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cn1cc(CN(Cc2ccccc2)CC2CCCO2)cn1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is XMOHANFHUYTSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O.C6H8O7/c1-19-11-16(10-18-19)13-20(14-17-8-5-9-21-17)12-15-6-3-2-4-7-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 477.51 g/mol, XLogP of 1.35, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).