ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate

C13H20F3N3O2 — CID 116631444

IUPACethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCCCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-3-21-12(20)10-8-18-19(2)11(10)9-17-7-5-4-6-13(14,15)16/h8,17H,3-7,9H2,1-2H3
InChIKeyHGEWOGPFFQKVFF-UHFFFAOYSA-N
MW307.32 g/mol
LogP2.42
Rot. Bonds8

About ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate (PubChem CID 116631444) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
PubChem CID116631444
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Nameethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CNCCCCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-3-21-12(20)10-8-18-19(2)11(10)9-17-7-5-4-6-13(14,15)16/h8,17H,3-7,9H2,1-2H3
InChIKeyHGEWOGPFFQKVFF-UHFFFAOYSA-N
XLogP2.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.42
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

ethyl 1-methyl-5-[(octylamino)methyl]pyrazole-4-carboxylate
CID 116631446
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
ethyl 1-methyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631192
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 1-methyl-5-[(4-propan-2-yloxybutylamino)methyl]pyrazole-4-carboxylate
CID 106004076
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
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 1-methyl-5-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyrazole-4-carboxylate
CID 114467461
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate (CID 116631444) is ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CNCCCCC(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate?
The InChIKey is HGEWOGPFFQKVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-3-21-12(20)10-8-18-19(2)11(10)9-17-7-5-4-6-13(14,15)16/h8,17H,3-7,9H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 116631444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).