N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine

C13H16ClN3O — CID 81150264

IUPACN-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-18-8-6-15-10-11-3-4-13(12(14)9-11)17-7-2-5-16-17/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyGLVDKGNIQRFXSK-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.26
Rot. Bonds6

About N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine

N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine (PubChem CID 81150264) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
PubChem CID81150264
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-n2cccn2)c(Cl)c1
InChIInChI=1S/C13H16ClN3O/c1-18-8-6-15-10-11-3-4-13(12(14)9-11)17-7-2-5-16-17/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyGLVDKGNIQRFXSK-UHFFFAOYSA-N
XLogP2.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-chloro-4-(2-propylimidazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81145300
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81148385
1-(3-chloro-4-pyrazol-1-ylphenyl)propan-2-ol
CID 117345834
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
3-(3-chloro-4-pyrazol-1-ylphenyl)-2-methylpropanoic acid
CID 117416193
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 83219563

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine (CID 81150264) is N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine is COCCNCc1ccc(-n2cccn2)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine?
The InChIKey is GLVDKGNIQRFXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-18-8-6-15-10-11-3-4-13(12(14)9-11)17-7-2-5-16-17/h2-5,7,9,15H,6,8,10H2,1H3.
What are the key properties of N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine?
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 81150264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).