N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

C13H15F2N3O — CID 79485108

IUPACN-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O/c1-19-5-4-16-7-10-8-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyISDRBDORGJRAPT-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.09
Rot. Bonds6

About N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79485108) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79485108
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn[nH]c1-c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3O/c1-19-5-4-16-7-10-8-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyISDRBDORGJRAPT-UHFFFAOYSA-N
XLogP2.09
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484935
4-[4-[(2-methoxyethylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79485589
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-propoxyethanamine
CID 46983886
N-[[5-(furan-2-yl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79484773
N-[[5-(2-iodophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 79485192
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 4538755
2-methoxy-N-[(5-propan-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 66442658
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N'-(2-methoxyethyl)-N'-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62843067
N-[[5-(3-fluoro-4-methylsulfanylphenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79485264
N-[[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4653228
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79485108) is N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn[nH]c1-c1ccc(F)c(F)c1.
What is the InChIKey of N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is ISDRBDORGJRAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-19-5-4-16-7-10-8-17-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,8,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 267.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79485108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).