3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole

C23H19BrN2O2 — CID 127051034

IUPAC3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESBrc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O2/c24-18-9-6-16(7-10-18)21-15-20(25-26(21)19-4-2-1-3-5-19)17-8-11-22-23(14-17)28-13-12-27-22/h1-11,14,21H,12-13,15H2
InChIKeyCGWWUUOORXAXPE-UHFFFAOYSA-N
MW435.32 g/mol
LogP5.58
Rot. Bonds3

About 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole

3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 127051034) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
PubChem CID127051034
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESBrc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C23H19BrN2O2/c24-18-9-6-16(7-10-18)21-15-20(25-26(21)19-4-2-1-3-5-19)17-8-11-22-23(14-17)28-13-12-27-22/h1-11,14,21H,12-13,15H2
InChIKeyCGWWUUOORXAXPE-UHFFFAOYSA-N
XLogP5.58
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (CID 127051034) is 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is Brc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is CGWWUUOORXAXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c24-18-9-6-16(7-10-18)21-15-20(25-26(21)19-4-2-1-3-5-19)17-8-11-22-23(14-17)28-13-12-27-22/h1-11,14,21H,12-13,15H2.
What are the key properties of 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 435.32 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 127051034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).