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

C11H16F3N3O3 — CID 66125001

IUPAC3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O3/c1-7-8(15)9(17(2)16-7)10(18)20-5-3-4-19-6-11(12,13)14/h3-6,15H2,1-2H3
InChIKeyXKNIMZFMJBHPRI-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.44
Rot. Bonds6

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

3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66125001) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66125001
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N
InChIInChI=1S/C11H16F3N3O3/c1-7-8(15)9(17(2)16-7)10(18)20-5-3-4-19-6-11(12,13)14/h3-6,15H2,1-2H3
InChIKeyXKNIMZFMJBHPRI-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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
ethyl 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 71668974
methyl 1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxylate
CID 2743727
3-(4-amino-1,3-dimethyl-1H-pyrazole-5-carbonyloxy)propanoic acid hydrochloride
CID 165942127
Ethyl 1-methyl-3-(trifluoromethyl)-1h-pyrazole-5-carboxylate
CID 14049150
2,5-dimethyl-4-trifluoromethyl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 57574500
Ethyl 1,5-dimethyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 57574539
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 1-ethyl-4-fluoro-3-methylpyrazol-5-ylcarboxylate
CID 58083503

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66125001) is 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OCCCOCC(F)(F)F)c1N.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is XKNIMZFMJBHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3/c1-7-8(15)9(17(2)16-7)10(18)20-5-3-4-19-6-11(12,13)14/h3-6,15H2,1-2H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 295.26 g/mol, XLogP of 1.44, 6 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-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66125001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).