5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide

C17H21ClN4O3S — CID 92605965

IUPAC5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-21(2)17(23)15-11-19-20-16(15)12-7-9-22(10-8-12)26(24,25)14-5-3-13(18)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyMLXILBGSCPBUBV-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.33
Rot. Bonds4

About 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide

5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 92605965) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID92605965
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H21ClN4O3S/c1-21(2)17(23)15-11-19-20-16(15)12-7-9-22(10-8-12)26(24,25)14-5-3-13(18)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,19,20)
InChIKeyMLXILBGSCPBUBV-UHFFFAOYSA-N
XLogP2.33
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide (CID 92605965) is 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide is CN(C)C(=O)c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is MLXILBGSCPBUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-21(2)17(23)15-11-19-20-16(15)12-7-9-22(10-8-12)26(24,25)14-5-3-13(18)4-6-14/h3-6,11-12H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide?
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 92605965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).