N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C13H22BrN3O — CID 106143809

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC(C)(C)CCBr)n(C)n1
InChIInChI=1S/C13H22BrN3O/c1-5-10-8-11(17(4)16-10)12(18)15-9-13(2,3)6-7-14/h8H,5-7,9H2,1-4H3,(H,15,18)
InChIKeyLZNXQPAEMHWFSM-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.52
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 106143809) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID106143809
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC(C)(C)CCBr)n(C)n1
InChIInChI=1S/C13H22BrN3O/c1-5-10-8-11(17(4)16-10)12(18)15-9-13(2,3)6-7-14/h8H,5-7,9H2,1-4H3,(H,15,18)
InChIKeyLZNXQPAEMHWFSM-UHFFFAOYSA-N
XLogP2.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-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

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162660749
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 162667765
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162668127
3-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-5-carboxamide
CID 162671856
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162672230
5-tert-butyl-N-(1-hydroxy-2-methylpropan-2-yl)-1-propylpyrazole-3-carboxamide
CID 162676388
5-tert-butyl-N-cyclohexyl-1-pentylpyrazole-3-carboxamide
CID 162677250
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-N-(2-methoxyethyl)-3-methylpyrrolidine-3-carboxamide
CID 49790489

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 106143809) is N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC(C)(C)CCBr)n(C)n1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is LZNXQPAEMHWFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-5-10-8-11(17(4)16-10)12(18)15-9-13(2,3)6-7-14/h8H,5-7,9H2,1-4H3,(H,15,18).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 316.24 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 106143809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).