N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide

C24H32N4O4S — CID 58202085

IUPACN-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide
SMILESCN(Cc1ccc(S(C)(=O)=O)cc1)c1cc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C24H32N4O4S/c1-27(14-15-4-6-19(7-5-15)33(3,31)32)21-10-20(26-28(21)2)23(29)25-22-17-8-16-9-18(22)13-24(30,11-16)12-17/h4-7,10,16-18,22,30H,8-9,11-14H2,1-3H3,(H,25,29)
InChIKeyXJMVXUKFPYVDEN-UHFFFAOYSA-N
MW472.61 g/mol
LogP2.13
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide

N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide (PubChem CID 58202085) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide
PubChem CID58202085
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide
SMILESCN(Cc1ccc(S(C)(=O)=O)cc1)c1cc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C
InChIInChI=1S/C24H32N4O4S/c1-27(14-15-4-6-19(7-5-15)33(3,31)32)21-10-20(26-28(21)2)23(29)25-22-17-8-16-9-18(22)13-24(30,11-16)12-17/h4-7,10,16-18,22,30H,8-9,11-14H2,1-3H3,(H,25,29)
InChIKeyXJMVXUKFPYVDEN-UHFFFAOYSA-N
XLogP2.13
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide (CID 58202085) is N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide is CN(Cc1ccc(S(C)(=O)=O)cc1)c1cc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)nn1C.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide?
The InChIKey is XJMVXUKFPYVDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-27(14-15-4-6-19(7-5-15)33(3,31)32)21-10-20(26-28(21)2)23(29)25-22-17-8-16-9-18(22)13-24(30,11-16)12-17/h4-7,10,16-18,22,30H,8-9,11-14H2,1-3H3,(H,25,29).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-methyl-5-[methyl-[(4-methylsulfonylphenyl)methyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 58202085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).