N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine

C13H23F2N3O — CID 66440346

IUPACN-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCC(CC)n1ncc(CNCCOC)c1C(F)F
InChIInChI=1S/C13H23F2N3O/c1-4-11(5-2)18-12(13(14)15)10(9-17-18)8-16-6-7-19-3/h9,11,13,16H,4-8H2,1-3H3
InChIKeyPMXJVLXKUQMSQP-UHFFFAOYSA-N
MW275.34 g/mol
LogP2.92
Rot. Bonds9

About N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66440346) has the molecular formula C13H23F2N3O and a molecular weight of 275.34 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66440346
Molecular FormulaC13H23F2N3O
Molecular Weight275.34 g/mol
Exact Mass275.18
IUPAC NameN-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCCC(CC)n1ncc(CNCCOC)c1C(F)F
InChIInChI=1S/C13H23F2N3O/c1-4-11(5-2)18-12(13(14)15)10(9-17-18)8-16-6-7-19-3/h9,11,13,16H,4-8H2,1-3H3
InChIKeyPMXJVLXKUQMSQP-UHFFFAOYSA-N
XLogP2.92
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66440346) is N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine is CCC(CC)n1ncc(CNCCOC)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is PMXJVLXKUQMSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3O/c1-4-11(5-2)18-12(13(14)15)10(9-17-18)8-16-6-7-19-3/h9,11,13,16H,4-8H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 275.34 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-pentan-3-ylpyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66440346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).