4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole

C9H13FN2O — CID 164762772

IUPAC4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)cc1F
InChIInChI=1S/C9H13FN2O/c1-7-8(10)6-12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3
InChIKeyXYKBWDRARILRID-UHFFFAOYSA-N
MW184.21 g/mol
LogP2.03
Rot. Bonds1

About 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole

4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole (PubChem CID 164762772) has the molecular formula C9H13FN2O and a molecular weight of 184.21 g/mol. Its IUPAC name is 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole.

Molecular Properties

Compound Name4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
PubChem CID164762772
Molecular FormulaC9H13FN2O
Molecular Weight184.21 g/mol
Exact Mass184.10
IUPAC Name4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)cc1F
InChIInChI=1S/C9H13FN2O/c1-7-8(10)6-12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3
InChIKeyXYKBWDRARILRID-UHFFFAOYSA-N
XLogP2.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole?
The IUPAC name of 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole (CID 164762772) is 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole.
What is the SMILES notation for 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole?
The canonical SMILES for 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole is Cc1nn(C2CCCCO2)cc1F.
What is the InChIKey of 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole?
The InChIKey is XYKBWDRARILRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O/c1-7-8(10)6-12(11-7)9-4-2-3-5-13-9/h6,9H,2-5H2,1H3.
What are the key properties of 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole?
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole has a molecular weight of 184.21 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole is sourced from PubChem (CID 164762772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).