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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Related Compounds

3-tert-butyl-N-(2-hydroxyethyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 1958792
5-Tert-butyl-2-methyl-4-nitropyrazole-3-carboxamide
CID 3744999
3-tert-butyl-N,N-diethyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 918936
4-amino-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162670402
(3-tert-butyl-1-methyl-4-nitro-1H-pyrazol-5-yl)(morpholin-4-yl)methanone
CID 917541
azepan-1-yl(3-tert-butyl-1-methyl-4-nitro-1H-pyrazol-5-yl)methanone
CID 3804731
3-tert-butyl-N,N,1-trimethyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917480
N,3-di-tert-butyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917557
3-tert-butyl-N-cyclohexyl-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 917453
[5-Carbamoyl-1-(2-hydroxyethyl)-3-(trifluoromethyl)pyrazol-4-yl]-methoxy-oxoazanium
CID 88271731
N-tert-butyl-1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 17020602
5-ethyl-1-(2-methoxyethyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 11218717

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).