N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide

C11H18BrN3O — CID 114312498

IUPACN-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCC(C)Br
InChIInChI=1S/C11H18BrN3O/c1-7(12)5-6-13-11(16)10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyXKQGSPQACZJYKH-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.94
Rot. Bonds4

About N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114312498) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114312498
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCC(C)Br
InChIInChI=1S/C11H18BrN3O/c1-7(12)5-6-13-11(16)10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16)
InChIKeyXKQGSPQACZJYKH-UHFFFAOYSA-N
XLogP1.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114309337
N-(2-amino-3-hydroxybutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 64541906
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 119629510
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114305784
N-[2-(4-aminopyrazol-1-yl)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 115319552
N-(4-amino-4-hydroxyiminobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76952772
1,3,5-trimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrazole-4-carboxamide
CID 100774434
(3S)-5-methyl-3-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65493485

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 114312498) is N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is XKQGSPQACZJYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-7(12)5-6-13-11(16)10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16).
What are the key properties of N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114312498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).