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

C23H37N3O2 — CID 162671764

IUPAC3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(10-19(25-26)21(2,3)4)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)
InChIKeyCNKULURGOKUKDK-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.18
Rot. Bonds6

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

3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide (PubChem CID 162671764) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
PubChem CID162671764
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(10-19(25-26)21(2,3)4)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)
InChIKeyCNKULURGOKUKDK-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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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide (CID 162671764) is 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide is CCCCCn1nc(C(C)(C)C)cc1C(=O)NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide?
The InChIKey is CNKULURGOKUKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-6-7-8-26-18(10-19(25-26)21(2,3)4)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 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide?
3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-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 3-tert-butyl-N-(3-hydroxy-1-adamantyl)-1-pentylpyrazole-5-carboxamide is sourced from PubChem (CID 162671764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).