methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C7H7F3N2O2 — CID 83387443

IUPACmethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C7H7F3N2O2/c1-12-4(6(13)14-2)3-5(11-12)7(8,9)10/h3H,1-2H3
InChIKeyAIQGOQOMJUMMIX-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.23
Rot. Bonds1

About methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate

methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 83387443) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID83387443
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Namemethyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)nn1C
InChIInChI=1S/C7H7F3N2O2/c1-12-4(6(13)14-2)3-5(11-12)7(8,9)10/h3H,1-2H3
InChIKeyAIQGOQOMJUMMIX-UHFFFAOYSA-N
XLogP1.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 83387443) is methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is COC(=O)c1cc(C(F)(F)F)nn1C.
What is the InChIKey of methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is AIQGOQOMJUMMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-12-4(6(13)14-2)3-5(11-12)7(8,9)10/h3H,1-2H3.
What are the key properties of methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 208.14 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 83387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).