5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide

C23H37N3O2 — CID 162661315

IUPAC5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-19(21(2,3)4)10-18(25-26)20(27)24-22-11-16-9-17(12-22)14-23(28,13-16)15-22/h10,16-17,28H,5-9,11-15H2,1-4H3,(H,24,27)
InChIKeyXOFAPEHHHBUGIQ-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.18
Rot. Bonds6

About 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide

5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide (PubChem CID 162661315) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide
PubChem CID162661315
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1C(C)(C)C
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-19(21(2,3)4)10-18(25-26)20(27)24-22-11-16-9-17(12-22)14-23(28,13-16)15-22/h10,16-17,28H,5-9,11-15H2,1-4H3,(H,24,27)
InChIKeyXOFAPEHHHBUGIQ-UHFFFAOYSA-N
XLogP4.18
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-5-tert-butyl-1-pentylpyrazole-3-carboxamide
CID 162669733
N-(1-adamantyl)-3-tert-butyl-1-pentylpyrazole-5-carboxamide
CID 162665956
3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
CID 162671764
1H-Pyrazole-5-carboxamide, 3-cyclopropyl-N-(3,5-dimethyltricyclo[3.3.1.1(3,7)]dec-1-yl)-1-methyl-
CID 5301076
N-(3-carbamoyl-1-adamantyl)-1,5-dimethylpyrazole-3-carboxamide
CID 68618500
3-tert-butyl-N-(2-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
CID 141747250
1-[(E)-3-acetamido-3-methylbut-1-enyl]-N-(3-hydroxy-1-adamantyl)-5-(2-methylpropyl)pyrazole-4-carboxamide
CID 149179278
3-tert-butyl-N-(1-hydroxy-2-adamantyl)-1-pentylpyrazole-5-carboxamide
CID 175290859
3-cyclopropyl-N-[(3R,5S)-3,5-dimethyl-1-adamantyl]-1-methylpyrazole-5-carboxamide
CID 7344358
N-(3-hydroxy-1-adamantyl)-5-propyl-1H-pyrazole-3-carboxamide
CID 131919356
4-[(3-Cyclopentyl-1-methylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166291062
4-[(3-Cyclopropyl-1-ethylpyrazole-5-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 167770348

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide (CID 162661315) is 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC23CC4CC(CC(O)(C4)C2)C3)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide?
The InChIKey is XOFAPEHHHBUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-26-19(21(2,3)4)10-18(25-26)20(27)24-22-11-16-9-17(12-22)14-23(28,13-16)15-22/h10,16-17,28H,5-9,11-15H2,1-4H3,(H,24,27).
What are the key properties of 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide?
5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162661315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).