5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole

C16H11FN2O2 — CID 58527204

IUPAC5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
SMILESFc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C16H11FN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
InChIKeyALKVXDBIUOQMKR-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.61
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole

5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole (PubChem CID 58527204) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
PubChem CID58527204
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole
SMILESFc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C16H11FN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)
InChIKeyALKVXDBIUOQMKR-UHFFFAOYSA-N
XLogP3.61
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole (CID 58527204) is 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole is Fc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole?
The InChIKey is ALKVXDBIUOQMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole?
5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole has a molecular weight of 282.27 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 58527204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).