N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide

C12H20BrN3O — CID 114317702

IUPACN-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCCC(CCBr)CNC(=O)c1cc(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-4-10(5-6-13)8-14-12(17)11-7-9(2)15-16(11)3/h7,10H,4-6,8H2,1-3H3,(H,14,17)
InChIKeyPERBUNXYFYEODZ-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.27
Rot. Bonds6

About N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide

N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 114317702) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide
PubChem CID114317702
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCCC(CCBr)CNC(=O)c1cc(C)nn1C
InChIInChI=1S/C12H20BrN3O/c1-4-10(5-6-13)8-14-12(17)11-7-9(2)15-16(11)3/h7,10H,4-6,8H2,1-3H3,(H,14,17)
InChIKeyPERBUNXYFYEODZ-UHFFFAOYSA-N
XLogP2.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-N-[2-methyl-3-(methylamino)propyl]pyrazole-3-carboxamide
CID 81487439
N-(2-chloro-4-methylpentyl)-2,5-dimethylpyrazole-3-carboxamide
CID 107157214
N-(4-bromo-2-ethylbutyl)-1-methyl-2-oxopyridine-4-carboxamide
CID 114039929
N-(4-bromo-2-ethylbutyl)-6-methylpyridine-3-carboxamide
CID 114317633
2-bromo-N-(4-bromo-2-ethylbutyl)-5-methylbenzamide
CID 114317834
N-(4-bromo-2-ethylbutyl)-4-hydroxybenzamide
CID 114317617
N-(4-bromo-2-ethylbutyl)-2,6-dihydroxybenzamide
CID 107691145
N-(4-bromo-2-ethylbutyl)-2-fluoro-4-methylbenzamide
CID 113276417
N-(4-bromo-2-ethylbutyl)-4-fluorobenzamide
CID 114317772
5-bromo-N-(4-bromo-2-ethylbutyl)thiophene-3-carboxamide
CID 107966179
2-[2-[(2,5-dimethylpyrazole-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242434
(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide (CID 114317702) is N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide is CCC(CCBr)CNC(=O)c1cc(C)nn1C.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is PERBUNXYFYEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-10(5-6-13)8-14-12(17)11-7-9(2)15-16(11)3/h7,10H,4-6,8H2,1-3H3,(H,14,17).
What are the key properties of N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide?
N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 114317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).