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

C17H30BrN3O2 — CID 162673253

IUPAC4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c(Br)c1C(C)(C)C
InChIInChI=1S/C17H30BrN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23)
InChIKeyNHWNLMFQAHUAHR-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.63
Rot. Bonds7

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

4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide (PubChem CID 162673253) has the molecular formula C17H30BrN3O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
PubChem CID162673253
Molecular FormulaC17H30BrN3O2
Molecular Weight388.35 g/mol
Exact Mass387.15
IUPAC Name4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
SMILESCCCCCn1nc(C(=O)NC(C)(C)CO)c(Br)c1C(C)(C)C
InChIInChI=1S/C17H30BrN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23)
InChIKeyNHWNLMFQAHUAHR-UHFFFAOYSA-N
XLogP3.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.63
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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Related Compounds

5-tert-butyl-1-(5-fluoropentyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162643461
5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162664184
5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162664490
5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162665317
1-butyl-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162668450
5-tert-butyl-1-(3-fluoropropyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162669636
4-amino-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162670402
5-tert-butyl-1-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162670735
3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
CID 162671856
N-(1-hydroxy-2-methylpropan-2-yl)-1-pentyl-5-propan-2-ylpyrazole-3-carboxamide
CID 162672197
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162673453
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-propylpyrazole-3-carboxamide
CID 162676388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide (CID 162673253) is 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide is CCCCCn1nc(C(=O)NC(C)(C)CO)c(Br)c1C(C)(C)C.
What is the InChIKey of 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
The InChIKey is NHWNLMFQAHUAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BrN3O2/c1-7-8-9-10-21-14(16(2,3)4)12(18)13(20-21)15(23)19-17(5,6)11-22/h22H,7-11H2,1-6H3,(H,19,23).
What are the key properties of 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide?
4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide is sourced from PubChem (CID 162673253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).