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

C28H34Cl2N4O4S — CID 87700811

IUPAC[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OS(=O)(=O)CCCC(C)C)cc1
InChIInChI=1S/C28H34Cl2N4O4S/c1-19(2)8-7-17-39(36,37)38-23-12-9-21(10-13-23)27-20(3)26(28(35)32-33-15-5-4-6-16-33)31-34(27)25-14-11-22(29)18-24(25)30/h9-14,18-19H,4-8,15-17H2,1-3H3,(H,32,35)
InChIKeySVOHFBWSTAQPSZ-UHFFFAOYSA-N
MW593.58 g/mol
LogP6.43
Rot. Bonds10

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

[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate (PubChem CID 87700811) has the molecular formula C28H34Cl2N4O4S and a molecular weight of 593.58 g/mol. Its IUPAC name is [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate.

Molecular Properties

Compound Name[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate
PubChem CID87700811
Molecular FormulaC28H34Cl2N4O4S
Molecular Weight593.58 g/mol
Exact Mass592.17
IUPAC Name[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OS(=O)(=O)CCCC(C)C)cc1
InChIInChI=1S/C28H34Cl2N4O4S/c1-19(2)8-7-17-39(36,37)38-23-12-9-21(10-13-23)27-20(3)26(28(35)32-33-15-5-4-6-16-33)31-34(27)25-14-11-22(29)18-24(25)30/h9-14,18-19H,4-8,15-17H2,1-3H3,(H,32,35)
InChIKeySVOHFBWSTAQPSZ-UHFFFAOYSA-N
XLogP6.43
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 56.43
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

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;sulfuric acid
CID 25026422
1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide;hydrochloride
CID 46837031
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 10506183
4-[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl]benzoic acid
CID 155542177
1-(2,4-dichlorophenyl)-5-[4-(hydroxycarbamoyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 162713195
1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-5-[4-(2-sulfanylethyl)phenyl]pyrazole-3-carboxamide
CID 88873863
1-(2,4-dichlorophenyl)-5-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232565
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 24991147
5-(4-but-1-ynylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 122198481
1-(2,4-dichlorophenyl)-4-methyl-5-[4-(2-methylcyclopropyl)phenyl]-N-piperidin-1-ylpyrazole-3-carboxamide
CID 71089151
5-[4-(3-aminoprop-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 59232507
[4-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] propane-1-sulfonate
CID 11284072

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate?
The IUPAC name of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate (CID 87700811) is [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate.
What is the SMILES notation for [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate?
The canonical SMILES for [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OS(=O)(=O)CCCC(C)C)cc1.
What is the InChIKey of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate?
The InChIKey is SVOHFBWSTAQPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O4S/c1-19(2)8-7-17-39(36,37)38-23-12-9-21(10-13-23)27-20(3)26(28(35)32-33-15-5-4-6-16-33)31-34(27)25-14-11-22(29)18-24(25)30/h9-14,18-19H,4-8,15-17H2,1-3H3,(H,32,35).
What are the key properties of [4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate?
[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate has a molecular weight of 593.58 g/mol, XLogP of 6.43, 10 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)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 4-methylpentane-1-sulfonate is sourced from PubChem (CID 87700811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).