N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine

C12H19N5O — CID 55146085

IUPACN-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1-n1ccnc1
InChIInChI=1S/C12H19N5O/c1-10-11(8-13-5-7-18-3)12(16(2)15-10)17-6-4-14-9-17/h4,6,9,13H,5,7-8H2,1-3H3
InChIKeyXTPSOTCQBVTNGV-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.65
Rot. Bonds6

About N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine

N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (PubChem CID 55146085) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
PubChem CID55146085
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC NameN-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(C)nn(C)c1-n1ccnc1
InChIInChI=1S/C12H19N5O/c1-10-11(8-13-5-7-18-3)12(16(2)15-10)17-6-4-14-9-17/h4,6,9,13H,5,7-8H2,1-3H3
InChIKeyXTPSOTCQBVTNGV-UHFFFAOYSA-N
XLogP0.65
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine (CID 55146085) is N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is COCCNCc1c(C)nn(C)c1-n1ccnc1.
What is the InChIKey of N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
The InChIKey is XTPSOTCQBVTNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-10-11(8-13-5-7-18-3)12(16(2)15-10)17-6-4-14-9-17/h4,6,9,13H,5,7-8H2,1-3H3.
What are the key properties of N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine?
N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine has a molecular weight of 249.32 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-imidazol-1-yl-1,3-dimethylpyrazol-4-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 55146085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).