5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide

C17H30N4O4 — CID 162672085

IUPAC5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-7-8-9-10-20-14(16(2,3)4)13(21(24)25)12(19-20)15(23)18-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,18,23)
InChIKeyCYSBUKXGVLCODW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.78
Rot. Bonds8

About 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide

5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide (PubChem CID 162672085) has the molecular formula C17H30N4O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide
PubChem CID162672085
Molecular FormulaC17H30N4O4
Molecular Weight354.45 g/mol
Exact Mass354.23
IUPAC Name5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c([N+](=O)[O-])c1C(C)(C)C
InChIInChI=1S/C17H30N4O4/c1-7-8-9-10-20-14(16(2,3)4)13(21(24)25)12(19-20)15(23)18-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,18,23)
InChIKeyCYSBUKXGVLCODW-UHFFFAOYSA-N
XLogP2.78
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide (CID 162672085) is 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC(C)(C)CO)c([N+](=O)[O-])c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide?
The InChIKey is CYSBUKXGVLCODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O4/c1-7-8-9-10-20-14(16(2,3)4)13(21(24)25)12(19-20)15(23)18-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,18,23).
What are the key properties of 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide?
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162672085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).