5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide

C18H33N3O2 — CID 162670735

IUPAC5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
SMILESCCCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-7-8-9-10-11-21-15(17(2,3)4)12-14(20-21)16(23)19-18(5,6)13-22/h12,22H,7-11,13H2,1-6H3,(H,19,23)
InChIKeyHEWRXXLHNPMREQ-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.26
Rot. Bonds8

About 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide

5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide (PubChem CID 162670735) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
PubChem CID162670735
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
SMILESCCCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIInChI=1S/C18H33N3O2/c1-7-8-9-10-11-21-15(17(2,3)4)12-14(20-21)16(23)19-18(5,6)13-22/h12,22H,7-11,13H2,1-6H3,(H,19,23)
InChIKeyHEWRXXLHNPMREQ-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.26
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 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide (CID 162670735) is 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide is CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is HEWRXXLHNPMREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-7-8-9-10-11-21-15(17(2,3)4)12-14(20-21)16(23)19-18(5,6)13-22/h12,22H,7-11,13H2,1-6H3,(H,19,23).
What are the key properties of 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 323.48 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 162670735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).