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

C13H20ClN5O — CID 106720449

IUPACN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2c(Cl)c(C)nn2C)cn1
InChIInChI=1S/C13H20ClN5O/c1-10-13(14)12(18(2)17-10)8-19-7-11(16-9-19)6-15-4-5-20-3/h7,9,15H,4-6,8H2,1-3H3
InChIKeyTWEBTOJVWDYXRF-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.36
Rot. Bonds7

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

N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 106720449) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID106720449
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC NameN-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(Cc2c(Cl)c(C)nn2C)cn1
InChIInChI=1S/C13H20ClN5O/c1-10-13(14)12(18(2)17-10)8-19-7-11(16-9-19)6-15-4-5-20-3/h7,9,15H,4-6,8H2,1-3H3
InChIKeyTWEBTOJVWDYXRF-UHFFFAOYSA-N
XLogP1.36
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.36
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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Related Compounds

N-[[1-[(5-chloro-1-methylimidazol-2-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720417
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402832
2-methoxy-N-[[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720538
2-methoxy-N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720459
2-methoxy-N-[[1-(thiophen-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106720472
2-methoxy-N-[[1-(3-methylbutyl)imidazol-4-yl]methyl]ethanamine
CID 106720362
N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021
2-methoxy-N-[[1-[(1-propan-2-ylpyrazol-3-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720594
4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
CID 106720634
2-methoxy-N-[[1-(3-propoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 114204437
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106720525
2-methoxy-N-[[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-4-yl]methyl]ethanamine
CID 106720446

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine (CID 106720449) is N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(Cc2c(Cl)c(C)nn2C)cn1.
What is the InChIKey of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is TWEBTOJVWDYXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-10-13(14)12(18(2)17-10)8-19-7-11(16-9-19)6-15-4-5-20-3/h7,9,15H,4-6,8H2,1-3H3.
What are the key properties of N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 297.79 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]imidazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106720449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).