N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine

C9H14F3N3O2 — CID 114255784

IUPACN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCOc1cc(CNCCOC(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3O2/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyDVEVFWBTLPEJJF-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.05
Rot. Bonds6

About N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine

N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine (PubChem CID 114255784) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine
PubChem CID114255784
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC NameN-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCOc1cc(CNCCOC(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3O2/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3
InChIKeyDVEVFWBTLPEJJF-UHFFFAOYSA-N
XLogP1.05
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.05
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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Related Compounds

5-(Difluoromethoxy)-1,3-dimethyl-1H-pyrazole
CID 17770018
3-[(1,3-dimethyl-1H-pyrazol-5-yl)oxy]propan-1-amine
CID 81346017
5-(azetidin-3-yloxy)-1,3-dimethyl-1H-pyrazole
CID 165881128
1-Ethyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 19080777
3-(Difluoromethoxy)-1,5-dimethylpyrazole
CID 118014942
5-Methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboximidamide
CID 118141453
5-(Difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide;hydrochloride
CID 118141460
5-(Difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboximidamide
CID 118141461
3-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,5-dihydro-1,2-oxazole
CID 124014281
1-[3-(difluoromethyl)-1-methylpyrazol-5-yl]oxy-N-methoxypropan-2-amine
CID 141532119
1-Propan-2-yl-5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazole
CID 147105093
1-Butyl-5-methoxy-3-(trifluoromethyl)pyrazole
CID 151494719

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The IUPAC name of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine (CID 114255784) is N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine.
What is the SMILES notation for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The canonical SMILES for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine is COc1cc(CNCCOC(F)(F)F)nn1C.
What is the InChIKey of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The InChIKey is DVEVFWBTLPEJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-15-8(16-2)5-7(14-15)6-13-3-4-17-9(10,11)12/h5,13H,3-4,6H2,1-2H3.
What are the key properties of N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine?
N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine has a molecular weight of 253.22 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1-methylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)ethanamine is sourced from PubChem (CID 114255784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).