1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole

C9H14F2N2O — CID 147951966

IUPAC1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole
SMILESCOc1cc(C(F)F)nn1C(C)(C)C
InChIInChI=1S/C9H14F2N2O/c1-9(2,3)13-7(14-4)5-6(12-13)8(10)11/h5,8H,1-4H3
InChIKeyINUFFYIBKBLTQQ-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.58
Rot. Bonds2

About 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole

1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole (PubChem CID 147951966) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole
PubChem CID147951966
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole
SMILESCOc1cc(C(F)F)nn1C(C)(C)C
InChIInChI=1S/C9H14F2N2O/c1-9(2,3)13-7(14-4)5-6(12-13)8(10)11/h5,8H,1-4H3
InChIKeyINUFFYIBKBLTQQ-UHFFFAOYSA-N
XLogP2.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole?
The IUPAC name of 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole (CID 147951966) is 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole.
What is the SMILES notation for 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole?
The canonical SMILES for 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole is COc1cc(C(F)F)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole?
The InChIKey is INUFFYIBKBLTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-9(2,3)13-7(14-4)5-6(12-13)8(10)11/h5,8H,1-4H3.
What are the key properties of 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole?
1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole has a molecular weight of 204.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(difluoromethyl)-5-methoxypyrazole is sourced from PubChem (CID 147951966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).