3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole

C16H9F3N2O2 — CID 59363980

IUPAC3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole
SMILESFc1ccccc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)n[nH]1
InChIInChI=1S/C16H9F3N2O2/c17-11-4-2-1-3-10(11)13-8-12(20-21-13)9-5-6-14-15(7-9)23-16(18,19)22-14/h1-8H,(H,20,21)
InChIKeyAPLMBJNQHKFWIH-UHFFFAOYSA-N
MW318.25 g/mol
LogP4.20
Rot. Bonds2

About 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole (PubChem CID 59363980) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole
PubChem CID59363980
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole
SMILESFc1ccccc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)n[nH]1
InChIInChI=1S/C16H9F3N2O2/c17-11-4-2-1-3-10(11)13-8-12(20-21-13)9-5-6-14-15(7-9)23-16(18,19)22-14/h1-8H,(H,20,21)
InChIKeyAPLMBJNQHKFWIH-UHFFFAOYSA-N
XLogP4.20
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole?
The IUPAC name of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole (CID 59363980) is 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole?
The canonical SMILES for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole is Fc1ccccc1-c1cc(-c2ccc3c(c2)OC(F)(F)O3)n[nH]1.
What is the InChIKey of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole?
The InChIKey is APLMBJNQHKFWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c17-11-4-2-1-3-10(11)13-8-12(20-21-13)9-5-6-14-15(7-9)23-16(18,19)22-14/h1-8H,(H,20,21).
What are the key properties of 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole?
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole has a molecular weight of 318.25 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-1H-pyrazole is sourced from PubChem (CID 59363980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).