3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole

C12H19FN2O — CID 168900877

IUPAC3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C12H19FN2O/c1-9(2)11-8-15(14-12(11)13)7-10-3-5-16-6-4-10/h8-10H,3-7H2,1-2H3
InChIKeyLRJADCBDWHKNHK-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.57
Rot. Bonds3

About 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole

3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole (PubChem CID 168900877) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole
PubChem CID168900877
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole
SMILESCC(C)c1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C12H19FN2O/c1-9(2)11-8-15(14-12(11)13)7-10-3-5-16-6-4-10/h8-10H,3-7H2,1-2H3
InChIKeyLRJADCBDWHKNHK-UHFFFAOYSA-N
XLogP2.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole?
The IUPAC name of 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole (CID 168900877) is 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole.
What is the SMILES notation for 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole?
The canonical SMILES for 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole is CC(C)c1cn(CC2CCOCC2)nc1F.
What is the InChIKey of 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole?
The InChIKey is LRJADCBDWHKNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-9(2)11-8-15(14-12(11)13)7-10-3-5-16-6-4-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole?
3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole has a molecular weight of 226.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(oxan-4-ylmethyl)-4-propan-2-ylpyrazole is sourced from PubChem (CID 168900877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).