ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate

C10H12F3N3O3 — CID 75484583

IUPACethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-3-19-9(18)6-5-16(2)15-8(6)14-7(17)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyYOUXBAVJEMNBND-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.49
Rot. Bonds4

About ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate

ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate (PubChem CID 75484583) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate
PubChem CID75484583
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Nameethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1NC(=O)CC(F)(F)F
InChIInChI=1S/C10H12F3N3O3/c1-3-19-9(18)6-5-16(2)15-8(6)14-7(17)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyYOUXBAVJEMNBND-UHFFFAOYSA-N
XLogP1.49
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate (CID 75484583) is ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1NC(=O)CC(F)(F)F.
What is the InChIKey of ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate?
The InChIKey is YOUXBAVJEMNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-3-19-9(18)6-5-16(2)15-8(6)14-7(17)4-10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15,17).
What are the key properties of ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate?
ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate has a molecular weight of 279.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(3,3,3-trifluoropropanoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 75484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).