N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine

C15H19ClFN3O — CID 79132895

IUPACN-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCc1c(CNCCOC)cnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3O/c1-3-15-11(9-18-6-7-21-2)10-19-20(15)12-4-5-13(16)14(17)8-12/h4-5,8,10,18H,3,6-7,9H2,1-2H3
InChIKeyIHEOHGWYWOVOLX-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.96
Rot. Bonds7

About N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79132895) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79132895
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC NameN-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCc1c(CNCCOC)cnn1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H19ClFN3O/c1-3-15-11(9-18-6-7-21-2)10-19-20(15)12-4-5-13(16)14(17)8-12/h4-5,8,10,18H,3,6-7,9H2,1-2H3
InChIKeyIHEOHGWYWOVOLX-UHFFFAOYSA-N
XLogP2.96
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.96
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-[[1-(4-chloro-3-fluorophenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
CID 79132548
N-[[5-ethyl-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66441882
N-[[1-(3-chloro-4-methylphenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66441050
1-[1-(3,4-dichlorophenyl)-5-ethylpyrazol-4-yl]-N-methylmethanamine
CID 66441666
N-[[5-ethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66441716
N-[[5-ethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440607
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
N-[[1-(2-chlorophenyl)-5-ethylpyrazol-4-yl]methyl]propan-1-amine
CID 66440099
4-(bromomethyl)-1-(3-chloro-4-methylphenyl)-5-ethylpyrazole
CID 66438579
N-[[1-(4-chloro-3-fluorophenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79149914
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methoxyethanamine
CID 107888058
N-[[5-(difluoromethyl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66440265

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79132895) is N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine is CCc1c(CNCCOC)cnn1-c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is IHEOHGWYWOVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-3-15-11(9-18-6-7-21-2)10-19-20(15)12-4-5-13(16)14(17)8-12/h4-5,8,10,18H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 311.79 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-3-fluorophenyl)-5-ethylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79132895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).