1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide

C25H38N4O3 — CID 149179278

IUPAC1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1CC(C)C
InChIInChI=1S/C25H38N4O3/c1-16(2)8-21-20(14-26-29(21)7-6-23(4,5)27-17(3)30)22(31)28-24-10-18-9-19(11-24)13-25(32,12-18)15-24/h6-7,14,16,18-19,32H,8-13,15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyXAPVXHCRWMRRAC-VOTSOKGWSA-N
MW442.60 g/mol
LogP3.28
Rot. Bonds7

About 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide

1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 149179278) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID149179278
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Name1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1CC(C)C
InChIInChI=1S/C25H38N4O3/c1-16(2)8-21-20(14-26-29(21)7-6-23(4,5)27-17(3)30)22(31)28-24-10-18-9-19(11-24)13-25(32,12-18)15-24/h6-7,14,16,18-19,32H,8-13,15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+
InChIKeyXAPVXHCRWMRRAC-VOTSOKGWSA-N
XLogP3.28
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide (CID 149179278) is 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide is CC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)c1CC(C)C.
What is the InChIKey of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is XAPVXHCRWMRRAC-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-16(2)8-21-20(14-26-29(21)7-6-23(4,5)27-17(3)30)22(31)28-24-10-18-9-19(11-24)13-25(32,12-18)15-24/h6-7,14,16,18-19,32H,8-13,15H2,1-5H3,(H,27,30)(H,28,31)/b7-6+.
What are the key properties of 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide?
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 149179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).