N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide

C11H18BrN3O — CID 106143708

IUPACN-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C11H18BrN3O/c1-8-9(6-14-15-8)10(16)13-7-11(2,3)4-5-12/h6H,4-5,7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeySDHIJMYWJQFVPS-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.26
Rot. Bonds5

About N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide

N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 106143708) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID106143708
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C11H18BrN3O/c1-8-9(6-14-15-8)10(16)13-7-11(2,3)4-5-12/h6H,4-5,7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeySDHIJMYWJQFVPS-UHFFFAOYSA-N
XLogP2.26
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 65110977
N-(2-hydroxy-2-methylpentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 103712960
2-hydroxy-2-methyl-3-[(5-methyl-1H-pyrazole-4-carbonyl)amino]propanoic acid
CID 66174183
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 103843692
N-(4-bromo-2,2-dimethylbutyl)-2,5-dimethylfuran-3-carboxamide
CID 106143435
N-(2,2-difluoroethyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 79080022
N-(1-bromopropan-2-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114310722
N-(3-iodopropyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 114504025
N-(4-bromo-2,2-dimethylbutyl)-2-chloro-5-hydroxybenzamide
CID 106143650
N-(4-bromo-2,2-dimethylbutyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 114149424
5-methyl-N-[3-(methylamino)-3-oxopropyl]-1H-pyrazole-4-carboxamide
CID 62307907
N-(5-hydroxypentyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 107318827

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide (CID 106143708) is N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NCC(C)(C)CCBr.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is SDHIJMYWJQFVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-8-9(6-14-15-8)10(16)13-7-11(2,3)4-5-12/h6H,4-5,7H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 106143708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).