ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate

C9H8F6N2O2 — CID 58542549

IUPACethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H8F6N2O2/c1-3-19-7(18)5-4(8(10,11)12)6(9(13,14)15)16-17(5)2/h3H2,1-2H3
InChIKeyPDXXSKIOSOSILC-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.63
Rot. Bonds2

About ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate

ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542549) has the molecular formula C9H8F6N2O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542549
Molecular FormulaC9H8F6N2O2
Molecular Weight290.16 g/mol
Exact Mass290.05
IUPAC Nameethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(C(F)(F)F)nn1C
InChIInChI=1S/C9H8F6N2O2/c1-3-19-7(18)5-4(8(10,11)12)6(9(13,14)15)16-17(5)2/h3H2,1-2H3
InChIKeyPDXXSKIOSOSILC-UHFFFAOYSA-N
XLogP2.63
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate (CID 58542549) is ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(C(F)(F)F)nn1C.
What is the InChIKey of ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is PDXXSKIOSOSILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6N2O2/c1-3-19-7(18)5-4(8(10,11)12)6(9(13,14)15)16-17(5)2/h3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 290.16 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).