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

C11H16F3N3O3 — CID 66118271

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O3/c1-3-7-8(15)9(17(2)16-7)10(18)20-5-4-19-6-11(12,13)14/h3-6,15H2,1-2H3
InChIKeyQXHGAMXIZKMPSE-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.30
Rot. Bonds6

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

2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66118271) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66118271
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O3/c1-3-7-8(15)9(17(2)16-7)10(18)20-5-4-19-6-11(12,13)14/h3-6,15H2,1-2H3
InChIKeyQXHGAMXIZKMPSE-UHFFFAOYSA-N
XLogP1.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.30
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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Related Compounds

methyl 4-amino-1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 15836223
methyl 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 20715109
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 2-methyl-4-nitro-5-propylpyrazole-3-carboxylate
CID 1381944
Methyl 4-amino-5-carbamoyl-1-[2-(3-fluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799201
Methyl 4-amino-5-carbamoyl-1-[2-(2,2-difluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 57799209
Methyl 4-amino-5-carbamoyl-1-[2-(3,3,3-trifluoropropoxy)ethyl]pyrazole-3-carboxylate
CID 57799239
Methyl 4-amino-5-carbamoyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylate
CID 58935537
4-Amino-5-methoxycarbonyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-3-carboxylic acid
CID 60046898
Methyl 2-methyl-4-nitro-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylate
CID 88937818
Methyl 4-amino-2-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole-3-carboxylate
CID 88937840
Ethyl 4-bromo-2-methyl-5-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 132144067

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66118271) is 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCCOCC(F)(F)F)c1N.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is QXHGAMXIZKMPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-3-7-8(15)9(17(2)16-7)10(18)20-5-4-19-6-11(12,13)14/h3-6,15H2,1-2H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66118271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).