N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide

C11H18BrN3O2 — CID 114309337

IUPACN-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCOCCBr
InChIInChI=1S/C11H18BrN3O2/c1-8-10(9(2)15(3)14-8)11(16)13-5-7-17-6-4-12/h4-7H2,1-3H3,(H,13,16)
InChIKeyHAHKBFDKAZWIOL-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.18
Rot. Bonds6

About N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 114309337) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID114309337
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)NCCOCCBr
InChIInChI=1S/C11H18BrN3O2/c1-8-10(9(2)15(3)14-8)11(16)13-5-7-17-6-4-12/h4-7H2,1-3H3,(H,13,16)
InChIKeyHAHKBFDKAZWIOL-UHFFFAOYSA-N
XLogP1.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
N-[2-(2-aminophenoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 61030494
1,3,5-trimethyl-N-[2-(2-methylcyclohexyl)oxyethyl]pyrazole-4-carboxamide
CID 51081065
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
N-(4-cyanobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63297031
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-[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
N-(2-ethoxyethyl)-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 75461604
4-amino-N-[2-(cyclopropylmethoxy)ethyl]-1,3-dimethylpyrazole-5-carboxamide
CID 114097504

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 114309337) is N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)NCCOCCBr.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is HAHKBFDKAZWIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-8-10(9(2)15(3)14-8)11(16)13-5-7-17-6-4-12/h4-7H2,1-3H3,(H,13,16).
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 304.19 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114309337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).