3-(1-fluorobutyl)-1-methylpyrazole

C8H13FN2 — CID 67513896

IUPAC3-(1-fluorobutyl)-1-methylpyrazole
SMILESCCCC(F)c1ccn(C)n1
InChIInChI=1S/C8H13FN2/c1-3-4-7(9)8-5-6-11(2)10-8/h5-7H,3-4H2,1-2H3
InChIKeyJXJPSVCVIBGHAM-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.23
Rot. Bonds3

About 3-(1-fluorobutyl)-1-methylpyrazole

3-(1-fluorobutyl)-1-methylpyrazole (PubChem CID 67513896) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is 3-(1-fluorobutyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(1-fluorobutyl)-1-methylpyrazole
PubChem CID67513896
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name3-(1-fluorobutyl)-1-methylpyrazole
SMILESCCCC(F)c1ccn(C)n1
InChIInChI=1S/C8H13FN2/c1-3-4-7(9)8-5-6-11(2)10-8/h5-7H,3-4H2,1-2H3
InChIKeyJXJPSVCVIBGHAM-UHFFFAOYSA-N
XLogP2.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluorobutyl)-1-methylpyrazole?
The IUPAC name of 3-(1-fluorobutyl)-1-methylpyrazole (CID 67513896) is 3-(1-fluorobutyl)-1-methylpyrazole.
What is the SMILES notation for 3-(1-fluorobutyl)-1-methylpyrazole?
The canonical SMILES for 3-(1-fluorobutyl)-1-methylpyrazole is CCCC(F)c1ccn(C)n1.
What is the InChIKey of 3-(1-fluorobutyl)-1-methylpyrazole?
The InChIKey is JXJPSVCVIBGHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2/c1-3-4-7(9)8-5-6-11(2)10-8/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-(1-fluorobutyl)-1-methylpyrazole?
3-(1-fluorobutyl)-1-methylpyrazole has a molecular weight of 156.20 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluorobutyl)-1-methylpyrazole is sourced from PubChem (CID 67513896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).