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

C16H9BrF2N2O2 — CID 146634012

IUPAC3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole
SMILESFC1(F)Oc2ccc(-c3cc(-c4cccc(Br)c4)n[nH]3)cc2O1
InChIInChI=1S/C16H9BrF2N2O2/c17-11-3-1-2-9(6-11)12-8-13(21-20-12)10-4-5-14-15(7-10)23-16(18,19)22-14/h1-8H,(H,20,21)
InChIKeyJGRYONIDVYVOFX-UHFFFAOYSA-N
MW379.16 g/mol
LogP4.83
Rot. Bonds2

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

3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole (PubChem CID 146634012) has the molecular formula C16H9BrF2N2O2 and a molecular weight of 379.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole
PubChem CID146634012
Molecular FormulaC16H9BrF2N2O2
Molecular Weight379.16 g/mol
Exact Mass377.98
IUPAC Name3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole
SMILESFC1(F)Oc2ccc(-c3cc(-c4cccc(Br)c4)n[nH]3)cc2O1
InChIInChI=1S/C16H9BrF2N2O2/c17-11-3-1-2-9(6-11)12-8-13(21-20-12)10-4-5-14-15(7-10)23-16(18,19)22-14/h1-8H,(H,20,21)
InChIKeyJGRYONIDVYVOFX-UHFFFAOYSA-N
XLogP4.83
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole?
The IUPAC name of 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole (CID 146634012) is 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole is FC1(F)Oc2ccc(-c3cc(-c4cccc(Br)c4)n[nH]3)cc2O1.
What is the InChIKey of 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole?
The InChIKey is JGRYONIDVYVOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N2O2/c17-11-3-1-2-9(6-11)12-8-13(21-20-12)10-4-5-14-15(7-10)23-16(18,19)22-14/h1-8H,(H,20,21).
What are the key properties of 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole?
3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole has a molecular weight of 379.16 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazole is sourced from PubChem (CID 146634012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).