4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole

C9H13FN2O — CID 176693211

IUPAC4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C2COC2)cc1F
InChIInChI=1S/C9H13FN2O/c1-6(2)9-8(10)3-12(11-9)7-4-13-5-7/h3,6-7H,4-5H2,1-2H3
InChIKeyWPSZJCZSKZFZCU-UHFFFAOYSA-N
MW184.21 g/mol
LogP1.72
Rot. Bonds2

About 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole

4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole (PubChem CID 176693211) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole
PubChem CID176693211
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole
SMILESCC(C)c1nn(C2COC2)cc1F
InChIInChI=1S/C9H13FN2O/c1-6(2)9-8(10)3-12(11-9)7-4-13-5-7/h3,6-7H,4-5H2,1-2H3
InChIKeyWPSZJCZSKZFZCU-UHFFFAOYSA-N
XLogP1.72
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole?
The IUPAC name of 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole (CID 176693211) is 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole.
What is the SMILES notation for 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole?
The canonical SMILES for 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole is CC(C)c1nn(C2COC2)cc1F.
What is the InChIKey of 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole?
The InChIKey is WPSZJCZSKZFZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-6(2)9-8(10)3-12(11-9)7-4-13-5-7/h3,6-7H,4-5H2,1-2H3.
What are the key properties of 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole?
4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole has a molecular weight of 184.21 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(oxetan-3-yl)-3-propan-2-ylpyrazole is sourced from PubChem (CID 176693211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).