ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate

C10H14F3N3O2S — CID 71176952

IUPACethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O2S/c1-4-18-9(17)5(2)19-8-6(14)7(10(11,12)13)15-16(8)3/h5H,4,14H2,1-3H3
InChIKeyLMOBSWJOKRTXPF-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate

ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate (PubChem CID 71176952) has the molecular formula C10H14F3N3O2S and a molecular weight of 297.30 g/mol. Its IUPAC name is ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate
PubChem CID71176952
Molecular FormulaC10H14F3N3O2S
Molecular Weight297.30 g/mol
Exact Mass297.08
IUPAC Nameethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate
SMILESCCOC(=O)C(C)Sc1c(N)c(C(F)(F)F)nn1C
InChIInChI=1S/C10H14F3N3O2S/c1-4-18-9(17)5(2)19-8-6(14)7(10(11,12)13)15-16(8)3/h5H,4,14H2,1-3H3
InChIKeyLMOBSWJOKRTXPF-UHFFFAOYSA-N
XLogP2.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate (CID 71176952) is ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate is CCOC(=O)C(C)Sc1c(N)c(C(F)(F)F)nn1C.
What is the InChIKey of ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate?
The InChIKey is LMOBSWJOKRTXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2S/c1-4-18-9(17)5(2)19-8-6(14)7(10(11,12)13)15-16(8)3/h5H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate?
ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate has a molecular weight of 297.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylpropanoate is sourced from PubChem (CID 71176952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).