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

C23H18Cl2N2O2 — CID 127052640

IUPAC3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESClc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1Cl
InChIInChI=1S/C23H18Cl2N2O2/c24-18-8-6-16(12-19(18)25)21-14-20(26-27(21)17-4-2-1-3-5-17)15-7-9-22-23(13-15)29-11-10-28-22/h1-9,12-13,21H,10-11,14H2
InChIKeyZFSSLVSOUXEYKV-UHFFFAOYSA-N
MW425.32 g/mol
LogP6.12
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 127052640) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
PubChem CID127052640
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESClc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1Cl
InChIInChI=1S/C23H18Cl2N2O2/c24-18-8-6-16(12-19(18)25)21-14-20(26-27(21)17-4-2-1-3-5-17)15-7-9-22-23(13-15)29-11-10-28-22/h1-9,12-13,21H,10-11,14H2
InChIKeyZFSSLVSOUXEYKV-UHFFFAOYSA-N
XLogP6.12
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (CID 127052640) is 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is Clc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is ZFSSLVSOUXEYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c24-18-8-6-16(12-19(18)25)21-14-20(26-27(21)17-4-2-1-3-5-17)15-7-9-22-23(13-15)29-11-10-28-22/h1-9,12-13,21H,10-11,14H2.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 425.32 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 127052640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).