1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C23H34N4O8 — CID 171672239

IUPAC1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1ncc(CN2CCN(C3CCCCC3)C(=O)C2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O.C6H8O7/c1-3-21-14(2)15(11-18-21)12-19-9-10-20(17(22)13-19)16-7-5-4-6-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,11,16H,1,4-10,12-13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQFDYVDDZGASEKA-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.02
Rot. Bonds9

About 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171672239) has the molecular formula C23H34N4O8 and a molecular weight of 494.55 g/mol. Its IUPAC name is 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171672239
Molecular FormulaC23H34N4O8
Molecular Weight494.55 g/mol
Exact Mass494.24
IUPAC Name1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=Cn1ncc(CN2CCN(C3CCCCC3)C(=O)C2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C17H26N4O.C6H8O7/c1-3-21-14(2)15(11-18-21)12-19-9-10-20(17(22)13-19)16-7-5-4-6-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,11,16H,1,4-10,12-13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyQFDYVDDZGASEKA-UHFFFAOYSA-N
XLogP1.02
TPSA173.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670375
N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672093
(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 125017866
1-cyclopentyl-4-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]piperazin-2-one
CID 46981106
2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
CID 55263569
(3S,8aS)-3-benzyl-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 16677840
1-cyclohexyl-4-[(2-hydroxy-6-methoxyphenyl)methyl]piperazin-2-one
CID 50952577
2-(1-cyclopentyl-5-methylpyrazol-4-yl)acetic acid
CID 83883737
1-cyclohexyl-4-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperazin-2-one
CID 46963062
1-cyclopropyl-4-prop-2-enylpiperazin-2-one
CID 130622191
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623
1-cyclopentyl-4-(quinolin-2-ylmethyl)piperazin-2-one
CID 46981331

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171672239) is 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is C=Cn1ncc(CN2CCN(C3CCCCC3)C(=O)C2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is QFDYVDDZGASEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.C6H8O7/c1-3-21-14(2)15(11-18-21)12-19-9-10-20(17(22)13-19)16-7-5-4-6-8-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3,11,16H,1,4-10,12-13H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 494.55 g/mol, XLogP of 1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171672239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).