4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole

C13H12BrFN2O2 — CID 67074208

IUPAC4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2nn(CC3OCCO3)cc2Br)cc1
InChIInChI=1S/C13H12BrFN2O2/c14-11-7-17(8-12-18-5-6-19-12)16-13(11)9-1-3-10(15)4-2-9/h1-4,7,12H,5-6,8H2
InChIKeyMYBNCIZFPZAKPJ-UHFFFAOYSA-N
MW327.15 g/mol
LogP2.82
Rot. Bonds3

About 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole

4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole (PubChem CID 67074208) has the molecular formula C13H12BrFN2O2 and a molecular weight of 327.15 g/mol. Its IUPAC name is 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole
PubChem CID67074208
Molecular FormulaC13H12BrFN2O2
Molecular Weight327.15 g/mol
Exact Mass326.01
IUPAC Name4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2nn(CC3OCCO3)cc2Br)cc1
InChIInChI=1S/C13H12BrFN2O2/c14-11-7-17(8-12-18-5-6-19-12)16-13(11)9-1-3-10(15)4-2-9/h1-4,7,12H,5-6,8H2
InChIKeyMYBNCIZFPZAKPJ-UHFFFAOYSA-N
XLogP2.82
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole?
The IUPAC name of 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole (CID 67074208) is 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole?
The canonical SMILES for 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole is Fc1ccc(-c2nn(CC3OCCO3)cc2Br)cc1.
What is the InChIKey of 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole?
The InChIKey is MYBNCIZFPZAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2/c14-11-7-17(8-12-18-5-6-19-12)16-13(11)9-1-3-10(15)4-2-9/h1-4,7,12H,5-6,8H2.
What are the key properties of 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole?
4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole has a molecular weight of 327.15 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1,3-dioxolan-2-ylmethyl)-3-(4-fluorophenyl)pyrazole is sourced from PubChem (CID 67074208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).