4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole

C13H21FN2O — CID 168900806

IUPAC4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
SMILESCCC(C)c1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C13H21FN2O/c1-3-10(2)12-9-16(15-13(12)14)8-11-4-6-17-7-5-11/h9-11H,3-8H2,1-2H3
InChIKeyMZANYGCGTJFUBQ-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.96
Rot. Bonds4

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

4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole (PubChem CID 168900806) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
PubChem CID168900806
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC Name4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole
SMILESCCC(C)c1cn(CC2CCOCC2)nc1F
InChIInChI=1S/C13H21FN2O/c1-3-10(2)12-9-16(15-13(12)14)8-11-4-6-17-7-5-11/h9-11H,3-8H2,1-2H3
InChIKeyMZANYGCGTJFUBQ-UHFFFAOYSA-N
XLogP2.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The IUPAC name of 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole (CID 168900806) is 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole.
What is the SMILES notation for 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The canonical SMILES for 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole is CCC(C)c1cn(CC2CCOCC2)nc1F.
What is the InChIKey of 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
The InChIKey is MZANYGCGTJFUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-3-10(2)12-9-16(15-13(12)14)8-11-4-6-17-7-5-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole?
4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole has a molecular weight of 240.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-3-fluoro-1-(oxan-4-ylmethyl)pyrazole is sourced from PubChem (CID 168900806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).