4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C25H31N3O10 — CID 171672202

IUPAC4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1cc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23N3O3.C6H8O7/c1-3-22-12-15(14(2)20-22)11-21-8-6-19(23,7-9-21)16-4-5-17-18(10-16)25-13-24-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,10,12,23H,1,6-9,11,13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVDHINGBMMFPIBB-UHFFFAOYSA-N
MW533.53 g/mol
LogP1.26
Rot. Bonds9

About 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672202) has the molecular formula C25H31N3O10 and a molecular weight of 533.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672202
Molecular FormulaC25H31N3O10
Molecular Weight533.53 g/mol
Exact Mass533.20
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1cc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C19H23N3O3.C6H8O7/c1-3-22-12-15(14(2)20-22)11-21-8-6-19(23,7-9-21)16-4-5-17-18(10-16)25-13-24-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,10,12,23H,1,6-9,11,13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVDHINGBMMFPIBB-UHFFFAOYSA-N
XLogP1.26
TPSA191.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-4-(4-fluorophenyl)azepan-4-ol
CID 110223515
4-(1,3-benzodioxol-5-yl)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol
CID 16673100
N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-3-morpholin-4-ylpropan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672050
4-(1,3-benzodioxol-5-yl)-1-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-ol
CID 51501356
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-4-(2-methylphenyl)piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672284
N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671169
N-(1,3-benzodioxol-5-yl)-5-[4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 26334405
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(4-methylphenyl)-1-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171671363
4-[1-[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]-2-hydroxyethyl]piperidine-1-carboxylic acid
CID 69378241
N-[2-[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 46965111
[(3S)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-3-yl]methanol
CID 95857204

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672202) is 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is C=Cn1cc(CN2CCC(O)(c3ccc4c(c3)OCO4)CC2)c(C)n1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is VDHINGBMMFPIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C6H8O7/c1-3-22-12-15(14(2)20-22)11-21-8-6-19(23,7-9-21)16-4-5-17-18(10-16)25-13-24-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,10,12,23H,1,6-9,11,13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 533.53 g/mol, XLogP of 1.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]piperidin-4-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).