N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide

C14H24BrN3O — CID 80670629

IUPACN-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCBr)C(CC)CC)n(C)n1
InChIInChI=1S/C14H24BrN3O/c1-5-11-10-13(17(4)16-11)14(19)18(9-8-15)12(6-2)7-3/h10,12H,5-9H2,1-4H3
InChIKeyHWAPBXHMRKCXHB-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.01
Rot. Bonds7

About N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide

N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide (PubChem CID 80670629) has the molecular formula C14H24BrN3O and a molecular weight of 330.27 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
PubChem CID80670629
Molecular FormulaC14H24BrN3O
Molecular Weight330.27 g/mol
Exact Mass329.11
IUPAC NameN-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)N(CCBr)C(CC)CC)n(C)n1
InChIInChI=1S/C14H24BrN3O/c1-5-11-10-13(17(4)16-11)14(19)18(9-8-15)12(6-2)7-3/h10,12H,5-9H2,1-4H3
InChIKeyHWAPBXHMRKCXHB-UHFFFAOYSA-N
XLogP3.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.01
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)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide (CID 80670629) is N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide is CCc1cc(C(=O)N(CCBr)C(CC)CC)n(C)n1.
What is the InChIKey of N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide?
The InChIKey is HWAPBXHMRKCXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O/c1-5-11-10-13(17(4)16-11)14(19)18(9-8-15)12(6-2)7-3/h10,12H,5-9H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide?
N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide has a molecular weight of 330.27 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-ethyl-1-methyl-N-pentan-3-ylpyrazole-5-carboxamide is sourced from PubChem (CID 80670629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).