ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate

C9H10F4N2O3 — CID 162546306

IUPACethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1C(O)(F)C(F)(F)F
InChIInChI=1S/C9H10F4N2O3/c1-3-18-7(16)5-4-14-15(2)6(5)8(10,17)9(11,12)13/h4,17H,3H2,1-2H3
InChIKeyKJZLWYXHWDAMTB-UHFFFAOYSA-N
MW270.18 g/mol
LogP1.27
Rot. Bonds3

About ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate (PubChem CID 162546306) has the molecular formula C9H10F4N2O3 and a molecular weight of 270.18 g/mol. Its IUPAC name is ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
PubChem CID162546306
Molecular FormulaC9H10F4N2O3
Molecular Weight270.18 g/mol
Exact Mass270.06
IUPAC Nameethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1C(O)(F)C(F)(F)F
InChIInChI=1S/C9H10F4N2O3/c1-3-18-7(16)5-4-14-15(2)6(5)8(10,17)9(11,12)13/h4,17H,3H2,1-2H3
InChIKeyKJZLWYXHWDAMTB-UHFFFAOYSA-N
XLogP1.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate (CID 162546306) is ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1C(O)(F)C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
The InChIKey is KJZLWYXHWDAMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4N2O3/c1-3-18-7(16)5-4-14-15(2)6(5)8(10,17)9(11,12)13/h4,17H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate has a molecular weight of 270.18 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 162546306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).