N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

C12H22F2N4O — CID 66442378

IUPACN-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCN(C)C)c1C(F)F
InChIInChI=1S/C12H22F2N4O/c1-17(2)5-6-18-11(12(13)14)10(9-16-18)8-15-4-7-19-3/h9,12,15H,4-8H2,1-3H3
InChIKeyLODDEEYQXSXVGF-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.12
Rot. Bonds9

About N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66442378) has the molecular formula C12H22F2N4O and a molecular weight of 276.33 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66442378
Molecular FormulaC12H22F2N4O
Molecular Weight276.33 g/mol
Exact Mass276.18
IUPAC NameN-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCN(C)C)c1C(F)F
InChIInChI=1S/C12H22F2N4O/c1-17(2)5-6-18-11(12(13)14)10(9-16-18)8-15-4-7-19-3/h9,12,15H,4-8H2,1-3H3
InChIKeyLODDEEYQXSXVGF-UHFFFAOYSA-N
XLogP1.12
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66442378) is N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(CCN(C)C)c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is LODDEEYQXSXVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N4O/c1-17(2)5-6-18-11(12(13)14)10(9-16-18)8-15-4-7-19-3/h9,12,15H,4-8H2,1-3H3.
What are the key properties of N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 276.33 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1-[2-(dimethylamino)ethyl]pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66442378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).