tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate

C10H14F2N2O3 — CID 170700964

IUPACtert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate
SMILESCc1cc(OC(F)F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2N2O3/c1-6-5-7(16-8(11)12)13-14(6)9(15)17-10(2,3)4/h5,8H,1-4H3
InChIKeyRGTATIUKFMXEMR-UHFFFAOYSA-N
MW248.23 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate

tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate (PubChem CID 170700964) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate
PubChem CID170700964
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Nametert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate
SMILESCc1cc(OC(F)F)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C10H14F2N2O3/c1-6-5-7(16-8(11)12)13-14(6)9(15)17-10(2,3)4/h5,8H,1-4H3
InChIKeyRGTATIUKFMXEMR-UHFFFAOYSA-N
XLogP2.58
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate (CID 170700964) is tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate is Cc1cc(OC(F)F)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate?
The InChIKey is RGTATIUKFMXEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-6-5-7(16-8(11)12)13-14(6)9(15)17-10(2,3)4/h5,8H,1-4H3.
What are the key properties of tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate?
tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(difluoromethoxy)-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 170700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).