N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H29F3N4O4S — CID 158858702

IUPACN-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCS(=O)(=O)C1CCN(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O4S/c1-2-15-35(33,34)18-10-13-29(14-11-18)20(31)9-6-12-27-22(32)19-16-30(17-7-4-3-5-8-17)28-21(19)23(24,25)26/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,27,32)
InChIKeyJAJREIDAGUITTM-UHFFFAOYSA-N
MW514.57 g/mol
LogP3.22
Rot. Bonds9

About N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 158858702) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID158858702
Molecular FormulaC23H29F3N4O4S
Molecular Weight514.57 g/mol
Exact Mass514.19
IUPAC NameN-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCS(=O)(=O)C1CCN(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O4S/c1-2-15-35(33,34)18-10-13-29(14-11-18)20(31)9-6-12-27-22(32)19-16-30(17-7-4-3-5-8-17)28-21(19)23(24,25)26/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,27,32)
InChIKeyJAJREIDAGUITTM-UHFFFAOYSA-N
XLogP3.22
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-(2-{[3-(trifluoromethyl)benzyl]sulfanyl}ethyl)-1H-pyrazole-4-carboxamide
CID 2810788
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanone
CID 16293604
N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 34244817
US10335401, No. I-110
CID 139313860
1,3-Diphenyl-1H-pyrazole-4-carboxylic acid (1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amide
CID 649330
1-[4-(4-chloro-3-fluoro-2-oxo-1-pyridinyl)phenyl]-N-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 162662903
1-[4-(4-chloro-2-oxo-1-pyridinyl)phenyl]-N-ethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 162676397
1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 138115366
1-(4-{[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}piperazino)-1-ethanone
CID 8103441
N-(2-Methylpropyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 8103443
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 42953143
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 45808691

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 158858702) is N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCS(=O)(=O)C1CCN(C(=O)CCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is JAJREIDAGUITTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-2-15-35(33,34)18-10-13-29(14-11-18)20(31)9-6-12-27-22(32)19-16-30(17-7-4-3-5-8-17)28-21(19)23(24,25)26/h3-5,7-8,16,18H,2,6,9-15H2,1H3,(H,27,32).
What are the key properties of N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(4-propylsulfonylpiperidin-1-yl)butyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158858702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).