methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

C14H22F3N3O3Si — CID 167439416

IUPACmethyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESC=C(c1nn(COCC[Si](C)(C)C)c(C(=O)OC)c1N)C(F)(F)F
InChIInChI=1S/C14H22F3N3O3Si/c1-9(14(15,16)17)11-10(18)12(13(21)22-2)20(19-11)8-23-6-7-24(3,4)5/h1,6-8,18H2,2-5H3
InChIKeyZYSQHLSUMPLICS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.14
Rot. Bonds7

About methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate

methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (PubChem CID 167439416) has the molecular formula C14H22F3N3O3Si and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
PubChem CID167439416
Molecular FormulaC14H22F3N3O3Si
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
SMILESC=C(c1nn(COCC[Si](C)(C)C)c(C(=O)OC)c1N)C(F)(F)F
InChIInChI=1S/C14H22F3N3O3Si/c1-9(14(15,16)17)11-10(18)12(13(21)22-2)20(19-11)8-23-6-7-24(3,4)5/h1,6-8,18H2,2-5H3
InChIKeyZYSQHLSUMPLICS-UHFFFAOYSA-N
XLogP3.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate (CID 167439416) is methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is C=C(c1nn(COCC[Si](C)(C)C)c(C(=O)OC)c1N)C(F)(F)F.
What is the InChIKey of methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
The InChIKey is ZYSQHLSUMPLICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O3Si/c1-9(14(15,16)17)11-10(18)12(13(21)22-2)20(19-11)8-23-6-7-24(3,4)5/h1,6-8,18H2,2-5H3.
What are the key properties of methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate?
methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 167439416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).