N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide

C12H20BrN3O — CID 80658700

IUPACN-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
SMILESCCCCN(CCBr)C(=O)c1cnn(C)c1C
InChIInChI=1S/C12H20BrN3O/c1-4-5-7-16(8-6-13)12(17)11-9-14-15(3)10(11)2/h9H,4-8H2,1-3H3
InChIKeyNJSMBEBJQYFMGY-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.37
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide

N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 80658700) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
PubChem CID80658700
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC NameN-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
SMILESCCCCN(CCBr)C(=O)c1cnn(C)c1C
InChIInChI=1S/C12H20BrN3O/c1-4-5-7-16(8-6-13)12(17)11-9-14-15(3)10(11)2/h9H,4-8H2,1-3H3
InChIKeyNJSMBEBJQYFMGY-UHFFFAOYSA-N
XLogP2.37
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide (CID 80658700) is N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide is CCCCN(CCBr)C(=O)c1cnn(C)c1C.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is NJSMBEBJQYFMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-5-7-16(8-6-13)12(17)11-9-14-15(3)10(11)2/h9H,4-8H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide?
N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 302.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 80658700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).