[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate

C24H26Cl2N4O4S — CID 11284072

IUPAC[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2cc(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-2-14-35(32,33)34-19-9-6-17(7-10-19)23-16-21(24(31)28-29-12-4-3-5-13-29)27-30(23)22-11-8-18(25)15-20(22)26/h6-11,15-16H,2-5,12-14H2,1H3,(H,28,31)
InChIKeyZOYJIPVURNXTRC-UHFFFAOYSA-N
MW537.47 g/mol
LogP5.10
Rot. Bonds8

About [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate

[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate (PubChem CID 11284072) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
PubChem CID11284072
Molecular FormulaC24H26Cl2N4O4S
Molecular Weight537.47 g/mol
Exact Mass536.11
IUPAC Name[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2cc(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-2-14-35(32,33)34-19-9-6-17(7-10-19)23-16-21(24(31)28-29-12-4-3-5-13-29)27-30(23)22-11-8-18(25)15-20(22)26/h6-11,15-16H,2-5,12-14H2,1H3,(H,28,31)
InChIKeyZOYJIPVURNXTRC-UHFFFAOYSA-N
XLogP5.10
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate
CID 87700811
[4-[2-(2,4-dichlorophenyl)-5-methyl-4-(piperidin-1-ylcarbamoyl)imidazol-1-yl]phenyl] propane-1-sulfonate;ethane-1,2-disulfonic acid
CID 16667023
N-(azepan-1-yl)-4-bromo-1-(2,4-dichlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 10886022
5-(4-chlorophenyl)-N-pyrrolidin-1-yl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 139726206
[4-[1-(2,4-dichlorophenyl)-4-ethyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] formate
CID 162713247
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-4,5,6,7-tetrahydroindazole-7-carboxamide
CID 23633262
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate (CID 11284072) is [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2cc(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate?
The InChIKey is ZOYJIPVURNXTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-2-14-35(32,33)34-19-9-6-17(7-10-19)23-16-21(24(31)28-29-12-4-3-5-13-29)27-30(23)22-11-8-18(25)15-20(22)26/h6-11,15-16H,2-5,12-14H2,1H3,(H,28,31).
What are the key properties of [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate?
[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate has a molecular weight of 537.47 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 11284072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).