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

C12H21F3N4O — CID 66442178

IUPACN-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCN(C)C)c1C(F)(F)F
InChIInChI=1S/C12H21F3N4O/c1-18(2)5-6-19-11(12(13,14)15)10(9-17-19)8-16-4-7-20-3/h9,16H,4-8H2,1-3H3
InChIKeyBLHJJQQOATYIFF-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.20
Rot. Bonds8

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

N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 66442178) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID66442178
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC NameN-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(CCN(C)C)c1C(F)(F)F
InChIInChI=1S/C12H21F3N4O/c1-18(2)5-6-19-11(12(13,14)15)10(9-17-19)8-16-4-7-20-3/h9,16H,4-8H2,1-3H3
InChIKeyBLHJJQQOATYIFF-UHFFFAOYSA-N
XLogP1.20
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.20
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-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 66442178) is N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(CCN(C)C)c1C(F)(F)F.
What is the InChIKey of N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is BLHJJQQOATYIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-18(2)5-6-19-11(12(13,14)15)10(9-17-19)8-16-4-7-20-3/h9,16H,4-8H2,1-3H3.
What are the key properties of N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 294.32 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66442178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).