2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

C9H12F3N3O2 — CID 66117197

IUPAC2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(F)(F)F)c1N
InChIInChI=1S/C9H12F3N3O2/c1-3-5-6(13)7(15(2)14-5)8(16)17-4-9(10,11)12/h3-4,13H2,1-2H3
InChIKeySIXKNFHSYKOVFH-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.28
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate

2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66117197) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66117197
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCC(F)(F)F)c1N
InChIInChI=1S/C9H12F3N3O2/c1-3-5-6(13)7(15(2)14-5)8(16)17-4-9(10,11)12/h3-4,13H2,1-2H3
InChIKeySIXKNFHSYKOVFH-UHFFFAOYSA-N
XLogP1.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66117197) is 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCC(F)(F)F)c1N.
What is the InChIKey of 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is SIXKNFHSYKOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-3-5-6(13)7(15(2)14-5)8(16)17-4-9(10,11)12/h3-4,13H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66117197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).