ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate

C12H18F3N3O3 — CID 116631192

IUPACethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-3-21-11(19)9-6-17-18(2)10(9)7-16-4-5-20-8-12(13,14)15/h6,16H,3-5,7-8H2,1-2H3
InChIKeyBQNMCLFXDMCKCU-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.27
Rot. Bonds8

About ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate (PubChem CID 116631192) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
PubChem CID116631192
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Nameethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCOCC(F)(F)F
InChIInChI=1S/C12H18F3N3O3/c1-3-21-11(19)9-6-17-18(2)10(9)7-16-4-5-20-8-12(13,14)15/h6,16H,3-5,7-8H2,1-2H3
InChIKeyBQNMCLFXDMCKCU-UHFFFAOYSA-N
XLogP1.27
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-methyl-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 114467461
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
CID 106004076
ethyl 1-methyl-5-[[[3-oxo-3-(propylamino)propyl]amino]methyl]pyrazole-4-carboxylate
CID 116631049
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
ethyl 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-1-methylpyrazole-4-carboxylate
CID 106256100
ethyl 5-[(2-imidazol-1-ylethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630932
ethyl 1-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)pyrazole-4-carboxylate
CID 116629808

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate (CID 116631192) is ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCCOCC(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate?
The InChIKey is BQNMCLFXDMCKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-3-21-11(19)9-6-17-18(2)10(9)7-16-4-5-20-8-12(13,14)15/h6,16H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).