3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C12H18F3N3O3 — CID 66116566

IUPAC3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H18F3N3O3/c1-3-8-9(16)10(18(2)17-8)11(19)21-6-4-5-20-7-12(13,14)15/h3-7,16H2,1-2H3
InChIKeyNNQYJVWASZSXFU-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.69
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66116566) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66116566
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N
InChIInChI=1S/C12H18F3N3O3/c1-3-8-9(16)10(18(2)17-8)11(19)21-6-4-5-20-7-12(13,14)15/h3-7,16H2,1-2H3
InChIKeyNNQYJVWASZSXFU-UHFFFAOYSA-N
XLogP1.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66116566) is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is NNQYJVWASZSXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c1-3-8-9(16)10(18(2)17-8)11(19)21-6-4-5-20-7-12(13,14)15/h3-7,16H2,1-2H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 309.29 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66116566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).