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

C23H19ClN2O2 — CID 127052877

IUPAC3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESClc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2/c24-18-6-4-5-17(13-18)21-15-20(25-26(21)19-7-2-1-3-8-19)16-9-10-22-23(14-16)28-12-11-27-22/h1-10,13-14,21H,11-12,15H2
InChIKeyLYQWMJNCMLZNBS-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.47
Rot. Bonds3

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

3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 127052877) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
PubChem CID127052877
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
SMILESClc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1
InChIInChI=1S/C23H19ClN2O2/c24-18-6-4-5-17(13-18)21-15-20(25-26(21)19-7-2-1-3-8-19)16-9-10-22-23(14-16)28-12-11-27-22/h1-10,13-14,21H,11-12,15H2
InChIKeyLYQWMJNCMLZNBS-UHFFFAOYSA-N
XLogP5.47
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3122025
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 127050432
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 127051033
3-(4-Bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
CID 127051034
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 127051692
3-(3,4-Dichlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole
CID 127052640
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 127052874
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 127052875
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(3-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 127052876
4,5-Dihydro-(1H)-pyrazole derivative, 2m
CID 11529278
4-[4-(benzyloxy)-3-methoxybenzylidene]-2-(4-chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 5760034
2-(2-Chlorophenyl)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 72697919

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole (CID 127052877) is 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is Clc1cccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is LYQWMJNCMLZNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c24-18-6-4-5-17(13-18)21-15-20(25-26(21)19-7-2-1-3-8-19)16-9-10-22-23(14-16)28-12-11-27-22/h1-10,13-14,21H,11-12,15H2.
What are the key properties of 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole?
3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 390.87 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 127052877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).