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

C26H34N4O9 — CID 171670375

IUPAC1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CN(Cc2cn[nH]c2-c2ccc(O)cc2)CCN1C1CCCCC1
InChIInChI=1S/C20H26N4O2.C6H8O7/c25-18-8-6-15(7-9-18)20-16(12-21-22-20)13-23-10-11-24(19(26)14-23)17-4-2-1-3-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,12,17,25H,1-5,10-11,13-14H2,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPBGLNSDWQYKMOZ-UHFFFAOYSA-N
MW546.58 g/mol
LogP1.51
Rot. Bonds9

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

1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670375) has the molecular formula C26H34N4O9 and a molecular weight of 546.58 g/mol. Its IUPAC name is 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670375
Molecular FormulaC26H34N4O9
Molecular Weight546.58 g/mol
Exact Mass546.23
IUPAC Name1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CN(Cc2cn[nH]c2-c2ccc(O)cc2)CCN1C1CCCCC1
InChIInChI=1S/C20H26N4O2.C6H8O7/c25-18-8-6-15(7-9-18)20-16(12-21-22-20)13-23-10-11-24(19(26)14-23)17-4-2-1-3-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,12,17,25H,1-5,10-11,13-14H2,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyPBGLNSDWQYKMOZ-UHFFFAOYSA-N
XLogP1.51
TPSA204.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 171672239
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4-[4-[(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-1H-pyrazol-5-yl]phenol
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CID 46963062
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2-(4-cyclopropyl-3-oxopiperazin-1-yl)acetic acid
CID 55263569
1-cyclohexyl-4-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670375) is 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CN(Cc2cn[nH]c2-c2ccc(O)cc2)CCN1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is PBGLNSDWQYKMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2.C6H8O7/c25-18-8-6-15(7-9-18)20-16(12-21-22-20)13-23-10-11-24(19(26)14-23)17-4-2-1-3-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-9,12,17,25H,1-5,10-11,13-14H2,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 546.58 g/mol, XLogP of 1.51, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[[5-(4-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]piperazin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).