N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide

C12H20BrN3O2 — CID 106245148

IUPACN-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCCC(Br)COC)n(C)n1
InChIInChI=1S/C12H20BrN3O2/c1-4-10-7-11(16(2)15-10)12(17)14-6-5-9(13)8-18-3/h7,9H,4-6,8H2,1-3H3,(H,14,17)
InChIKeyRFSDNYABXZKTLX-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.51
Rot. Bonds7

About N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide

N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 106245148) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID106245148
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC NameN-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCCC(Br)COC)n(C)n1
InChIInChI=1S/C12H20BrN3O2/c1-4-10-7-11(16(2)15-10)12(17)14-6-5-9(13)8-18-3/h7,9H,4-6,8H2,1-3H3,(H,14,17)
InChIKeyRFSDNYABXZKTLX-UHFFFAOYSA-N
XLogP1.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114308825
N-(2-aminoethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120701
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287
N-(2-chloropropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114296603
N-(2,2-diethoxyethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 79547185
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114315903
N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide
CID 106244510
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methoxyethanone
CID 105115019
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide (CID 106245148) is N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCCC(Br)COC)n(C)n1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is RFSDNYABXZKTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-4-10-7-11(16(2)15-10)12(17)14-6-5-9(13)8-18-3/h7,9H,4-6,8H2,1-3H3,(H,14,17).
What are the key properties of N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide?
N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 318.22 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 106245148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).