tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate

C16H18F2N2O3 — CID 70901572

IUPACtert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(-c2ccc(OC(F)F)cc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F2N2O3/c1-10-9-13(19-20(10)15(21)23-16(2,3)4)11-5-7-12(8-6-11)22-14(17)18/h5-9,14H,1-4H3
InChIKeyGNYSNSHCRSCSRA-UHFFFAOYSA-N
MW324.33 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate (PubChem CID 70901572) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
PubChem CID70901572
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nametert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate
SMILESCc1cc(-c2ccc(OC(F)F)cc2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C16H18F2N2O3/c1-10-9-13(19-20(10)15(21)23-16(2,3)4)11-5-7-12(8-6-11)22-14(17)18/h5-9,14H,1-4H3
InChIKeyGNYSNSHCRSCSRA-UHFFFAOYSA-N
XLogP4.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate (CID 70901572) is tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate is Cc1cc(-c2ccc(OC(F)F)cc2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate?
The InChIKey is GNYSNSHCRSCSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-10-9-13(19-20(10)15(21)23-16(2,3)4)11-5-7-12(8-6-11)22-14(17)18/h5-9,14H,1-4H3.
What are the key properties of tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(difluoromethoxy)phenyl]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 70901572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).