N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C26H28N4O3S — CID 162668978

IUPACN-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H28N4O3S/c27-34(32,33)22-8-6-21(7-9-22)30-24(20-4-2-1-3-5-20)13-23(29-30)25(31)28-26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,28,31)(H2,27,32,33)
InChIKeyVWVOOJSUFYXKHW-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.89
Rot. Bonds5

About N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 162668978) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID162668978
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC NameN-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1
InChIInChI=1S/C26H28N4O3S/c27-34(32,33)22-8-6-21(7-9-22)30-24(20-4-2-1-3-5-20)13-23(29-30)25(31)28-26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,28,31)(H2,27,32,33)
InChIKeyVWVOOJSUFYXKHW-UHFFFAOYSA-N
XLogP3.89
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 162668978) is N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is NS(=O)(=O)c1ccc(-n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2)cc1.
What is the InChIKey of N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is VWVOOJSUFYXKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c27-34(32,33)22-8-6-21(7-9-22)30-24(20-4-2-1-3-5-20)13-23(29-30)25(31)28-26-14-17-10-18(15-26)12-19(11-17)16-26/h1-9,13,17-19H,10-12,14-16H2,(H,28,31)(H2,27,32,33).
What are the key properties of N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 162668978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).