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

C17H31N3O2 — CID 162671856

IUPAC3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C)CO
InChIInChI=1S/C17H31N3O2/c1-7-8-9-10-20-13(11-14(19-20)16(2,3)4)15(22)18-17(5,6)12-21/h11,21H,7-10,12H2,1-6H3,(H,18,22)
InChIKeyCCKREHLBAKETMR-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.87
Rot. Bonds7

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

3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide (PubChem CID 162671856) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
PubChem CID162671856
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
SMILESCCCCCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C)CO
InChIInChI=1S/C17H31N3O2/c1-7-8-9-10-20-13(11-14(19-20)16(2,3)4)15(22)18-17(5,6)12-21/h11,21H,7-10,12H2,1-6H3,(H,18,22)
InChIKeyCCKREHLBAKETMR-UHFFFAOYSA-N
XLogP2.87
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.87
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-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide (CID 162671856) is 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide is CCCCCn1nc(C(C)(C)C)cc1C(=O)NC(C)(C)CO.
What is the InChIKey of 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide?
The InChIKey is CCKREHLBAKETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-7-8-9-10-20-13(11-14(19-20)16(2,3)4)15(22)18-17(5,6)12-21/h11,21H,7-10,12H2,1-6H3,(H,18,22).
What are the key properties of 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide?
3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide is sourced from PubChem (CID 162671856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).