4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole

C15H16BrFN2O — CID 59281270

IUPAC4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16BrFN2O/c1-10-14(16)15(11-4-6-12(17)7-5-11)19(18-10)9-13-3-2-8-20-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyANISIHNJDGVIEH-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.94
Rot. Bonds3

About 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole

4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole (PubChem CID 59281270) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole
PubChem CID59281270
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole
SMILESCc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1Br
InChIInChI=1S/C15H16BrFN2O/c1-10-14(16)15(11-4-6-12(17)7-5-11)19(18-10)9-13-3-2-8-20-13/h4-7,13H,2-3,8-9H2,1H3
InChIKeyANISIHNJDGVIEH-UHFFFAOYSA-N
XLogP3.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole?
The IUPAC name of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole (CID 59281270) is 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole.
What is the SMILES notation for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole?
The canonical SMILES for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole is Cc1nn(CC2CCCO2)c(-c2ccc(F)cc2)c1Br.
What is the InChIKey of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole?
The InChIKey is ANISIHNJDGVIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-10-14(16)15(11-4-6-12(17)7-5-11)19(18-10)9-13-3-2-8-20-13/h4-7,13H,2-3,8-9H2,1H3.
What are the key properties of 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole?
4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole has a molecular weight of 339.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-fluorophenyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrazole is sourced from PubChem (CID 59281270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).