1-tert-butyl-4-fluoro-3-methoxypyrazole

C8H13FN2O — CID 139319983

IUPAC1-tert-butyl-4-fluoro-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)cc1F
InChIInChI=1S/C8H13FN2O/c1-8(2,3)11-5-6(9)7(10-11)12-4/h5H,1-4H3
InChIKeyFOXWRKIGNWVPCB-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.79
Rot. Bonds1

About 1-tert-butyl-4-fluoro-3-methoxypyrazole

1-tert-butyl-4-fluoro-3-methoxypyrazole (PubChem CID 139319983) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-3-methoxypyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-3-methoxypyrazole
PubChem CID139319983
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-tert-butyl-4-fluoro-3-methoxypyrazole
SMILESCOc1nn(C(C)(C)C)cc1F
InChIInChI=1S/C8H13FN2O/c1-8(2,3)11-5-6(9)7(10-11)12-4/h5H,1-4H3
InChIKeyFOXWRKIGNWVPCB-UHFFFAOYSA-N
XLogP1.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-3-methoxypyrazole?
The IUPAC name of 1-tert-butyl-4-fluoro-3-methoxypyrazole (CID 139319983) is 1-tert-butyl-4-fluoro-3-methoxypyrazole.
What is the SMILES notation for 1-tert-butyl-4-fluoro-3-methoxypyrazole?
The canonical SMILES for 1-tert-butyl-4-fluoro-3-methoxypyrazole is COc1nn(C(C)(C)C)cc1F.
What is the InChIKey of 1-tert-butyl-4-fluoro-3-methoxypyrazole?
The InChIKey is FOXWRKIGNWVPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-8(2,3)11-5-6(9)7(10-11)12-4/h5H,1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-3-methoxypyrazole?
1-tert-butyl-4-fluoro-3-methoxypyrazole has a molecular weight of 172.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-3-methoxypyrazole is sourced from PubChem (CID 139319983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).