N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide

C11H18BrN3O — CID 80661046

IUPACN-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CC)CCBr)n(C)n1
InChIInChI=1S/C11H18BrN3O/c1-4-9-8-10(14(3)13-9)11(16)15(5-2)7-6-12/h8H,4-7H2,1-3H3
InChIKeyDSQOSFVXIWBTMR-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.84
Rot. Bonds5

About N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide

N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide (PubChem CID 80661046) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
PubChem CID80661046
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC NameN-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CC)CCBr)n(C)n1
InChIInChI=1S/C11H18BrN3O/c1-4-9-8-10(14(3)13-9)11(16)15(5-2)7-6-12/h8H,4-7H2,1-3H3
InChIKeyDSQOSFVXIWBTMR-UHFFFAOYSA-N
XLogP1.84
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.84
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

3-ethyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 66122498
N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
CID 80670629
ethyl 2-[ethyl-(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetate
CID 66122513
N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119787
3-ethyl-N-(2-hydroxyethyl)-1-methyl-N-propan-2-ylpyrazole-5-carboxamide
CID 66121727
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
3-ethyl-N-(3-hydroxybutyl)-N,1-dimethylpyrazole-5-carboxamide
CID 113499792
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
2-[(3-ethyl-1-methylpyrazole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 66120317
N-(4-bromo-2,2-dimethylbutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 106143809
N-(2-aminoethyl)-N-cyclopropyl-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121097

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide (CID 80661046) is N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CC)CCBr)n(C)n1.
What is the InChIKey of N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is DSQOSFVXIWBTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-4-9-8-10(14(3)13-9)11(16)15(5-2)7-6-12/h8H,4-7H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide?
N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 288.19 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N,3-diethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 80661046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).