N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide

C13H22BrN3O — CID 19329804

IUPACN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1cc(Br)c(C)n1
InChIInChI=1S/C13H22BrN3O/c1-4-11(5-2)13(18)15-7-6-8-17-9-12(14)10(3)16-17/h9,11H,4-8H2,1-3H3,(H,15,18)
InChIKeyMCKPMSQYKWSQPG-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.90
Rot. Bonds7

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide (PubChem CID 19329804) has the molecular formula C13H22BrN3O and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
PubChem CID19329804
Molecular FormulaC13H22BrN3O
Molecular Weight316.24 g/mol
Exact Mass315.09
IUPAC NameN-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1cc(Br)c(C)n1
InChIInChI=1S/C13H22BrN3O/c1-4-11(5-2)13(18)15-7-6-8-17-9-12(14)10(3)16-17/h9,11H,4-8H2,1-3H3,(H,15,18)
InChIKeyMCKPMSQYKWSQPG-UHFFFAOYSA-N
XLogP2.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-chloroacetamide
CID 19329976
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538903
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-iodobenzamide
CID 19328234
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylpyrazole-3-carboxamide
CID 19475447
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1-methylpyrazole-5-carboxamide
CID 19475156
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 19329993
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
4-[3-(4-bromo-3-methylpyrazol-1-yl)propylcarbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500308
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19329942
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19516982

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide (CID 19329804) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCn1cc(Br)c(C)n1.
What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
The InChIKey is MCKPMSQYKWSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O/c1-4-11(5-2)13(18)15-7-6-8-17-9-12(14)10(3)16-17/h9,11H,4-8H2,1-3H3,(H,15,18).
What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide?
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide has a molecular weight of 316.24 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-ethylbutanamide is sourced from PubChem (CID 19329804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).