methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C7H7F3N2O2 — CID 46835606

IUPACmethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C7H7F3N2O2/c1-3-4(6(13)14-2)5(12-11-3)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyHQQBHMGCKMNABI-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.52
Rot. Bonds1

About methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 46835606) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID46835606
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Namemethyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)n[nH]c1C
InChIInChI=1S/C7H7F3N2O2/c1-3-4(6(13)14-2)5(12-11-3)7(8,9)10/h1-2H3,(H,11,12)
InChIKeyHQQBHMGCKMNABI-UHFFFAOYSA-N
XLogP1.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 46835606) is methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is COC(=O)c1c(C(F)(F)F)n[nH]c1C.
What is the InChIKey of methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is HQQBHMGCKMNABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-3-4(6(13)14-2)5(12-11-3)7(8,9)10/h1-2H3,(H,11,12).
What are the key properties of methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 208.14 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 46835606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).