N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine

C12H22BrN3O — CID 81062245

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine
SMILESCCOCCN(C)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H22BrN3O/c1-5-16-11(12(13)10(3)14-16)9-15(4)7-8-17-6-2/h5-9H2,1-4H3
InChIKeyFYSRJRRHUORBRU-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.44
Rot. Bonds7

About N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine (PubChem CID 81062245) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine
PubChem CID81062245
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine
SMILESCCOCCN(C)Cc1c(Br)c(C)nn1CC
InChIInChI=1S/C12H22BrN3O/c1-5-16-11(12(13)10(3)14-16)9-15(4)7-8-17-6-2/h5-9H2,1-4H3
InChIKeyFYSRJRRHUORBRU-UHFFFAOYSA-N
XLogP2.44
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpropan-2-amine
CID 104555001
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
N-(2-bromoethyl)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentanamine
CID 80673564
4-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-N-ethyl-1-N,1-N-dimethylbutane-1,3-diamine
CID 115346602
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl-methylamino]propan-1-ol
CID 114230746
4-bromo-1-ethyl-3-methyl-5-(4,4,4-trifluorobutoxymethyl)pyrazole
CID 82787819
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2,4-dimethylpentan-3-ol
CID 112743442
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-ethoxypentan-2-one
CID 116707683
3-amino-1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-4-methoxybutan-2-one
CID 116593988
5-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-methylpentan-1-amine
CID 107205022
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
4-bromo-5-[(3,5-dibromopyrazol-1-yl)methyl]-1-ethyl-3-methylpyrazole
CID 114692746

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine (CID 81062245) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine is CCOCCN(C)Cc1c(Br)c(C)nn1CC.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine?
The InChIKey is FYSRJRRHUORBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-5-16-11(12(13)10(3)14-16)9-15(4)7-8-17-6-2/h5-9H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine has a molecular weight of 304.23 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-ethoxy-N-methylethanamine is sourced from PubChem (CID 81062245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).