N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide

C12H18BrN3O — CID 102873292

IUPACN-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCBr)C2CCC2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-9-8-11(15(2)14-9)12(17)16(7-6-13)10-4-3-5-10/h8,10H,3-7H2,1-2H3
InChIKeyIOWXZNDLWPTAMO-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.12
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide

N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 102873292) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide
PubChem CID102873292
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCBr)C2CCC2)n(C)n1
InChIInChI=1S/C12H18BrN3O/c1-9-8-11(15(2)14-9)12(17)16(7-6-13)10-4-3-5-10/h8,10H,3-7H2,1-2H3
InChIKeyIOWXZNDLWPTAMO-UHFFFAOYSA-N
XLogP2.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 66127983
N-(2-bromoethyl)-N-cyclohexyl-3-methyl-1,2-oxazole-5-carboxamide
CID 80659426
N-[(3-aminophenyl)methyl]-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 66129017
N-(2-bromoethyl)-N-cyclobutyl-1-methyl-4-nitropyrrole-2-carboxamide
CID 102872949
N-(2-aminoethyl)-N-cyclohexyl-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121559
N-(2-aminoethyl)-N-cyclohexyl-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66122641
N-(2-bromoethyl)-N-cyclohexyl-5-methylfuran-3-carboxamide
CID 114823139
N-[2-(bromomethyl)cyclopentyl]-2,5-dimethylpyrazole-3-carboxamide
CID 106366475
N,2,5-trimethyl-N-(2-piperidin-2-ylethyl)pyrazole-3-carboxamide
CID 66126689
N-(2-bromoethyl)-N-cyclobutyl-3-fluoro-5-methylbenzamide
CID 102873053
N-(2-aminoethyl)-N-cyclopropyl-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121097
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide (CID 102873292) is N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(CCBr)C2CCC2)n(C)n1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is IOWXZNDLWPTAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-8-11(15(2)14-9)12(17)16(7-6-13)10-4-3-5-10/h8,10H,3-7H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide?
N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 102873292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).