methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate

C7H8F2N2O3 — CID 58542532

IUPACmethyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)nn1C
InChIInChI=1S/C7H8F2N2O3/c1-11-4(6(12)13-2)3-5(10-11)14-7(8)9/h3,7H,1-2H3
InChIKeyDJRHCQBTTJSHMJ-UHFFFAOYSA-N
MW206.15 g/mol
LogP0.81
Rot. Bonds3

About methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate

methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate (PubChem CID 58542532) has the molecular formula C7H8F2N2O3 and a molecular weight of 206.15 g/mol. Its IUPAC name is methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate
PubChem CID58542532
Molecular FormulaC7H8F2N2O3
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Namemethyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(OC(F)F)nn1C
InChIInChI=1S/C7H8F2N2O3/c1-11-4(6(12)13-2)3-5(10-11)14-7(8)9/h3,7H,1-2H3
InChIKeyDJRHCQBTTJSHMJ-UHFFFAOYSA-N
XLogP0.81
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate (CID 58542532) is methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(OC(F)F)nn1C.
What is the InChIKey of methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate?
The InChIKey is DJRHCQBTTJSHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O3/c1-11-4(6(12)13-2)3-5(10-11)14-7(8)9/h3,7H,1-2H3.
What are the key properties of methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate?
methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate has a molecular weight of 206.15 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethoxy)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 58542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).