5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide

C22H21Cl3N4O — CID 54585418

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide
SMILES[3H]C([3H])([3H])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/i1T3
InChIKeyJZCPYUJPEARBJL-RLXJOQACSA-N
MW469.82 g/mol
LogP5.94
Rot. Bonds5

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide (PubChem CID 54585418) has the molecular formula C22H21Cl3N4O and a molecular weight of 469.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide
PubChem CID54585418
Molecular FormulaC22H21Cl3N4O
Molecular Weight469.82 g/mol
Exact Mass468.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide
SMILES[3H]C([3H])([3H])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/i1T3
InChIKeyJZCPYUJPEARBJL-RLXJOQACSA-N
XLogP5.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.82
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide (CID 54585418) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide is [3H]C([3H])([3H])c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide?
The InChIKey is JZCPYUJPEARBJL-RLXJOQACSA-N. The full InChI is InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)/i1T3.
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide has a molecular weight of 469.82 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-piperidin-1-yl-4-(tritritiomethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 54585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).