4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

C25H25N3O2 — CID 127052874

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2/c1-27(2)20-11-8-18(9-12-20)23-17-22(26-28(23)21-6-4-3-5-7-21)19-10-13-24-25(16-19)30-15-14-29-24/h3-13,16,23H,14-15,17H2,1-2H3
InChIKeyXYBLZFUVTDZOBZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.88
Rot. Bonds4

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (PubChem CID 127052874) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
PubChem CID127052874
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1
InChIInChI=1S/C25H25N3O2/c1-27(2)20-11-8-18(9-12-20)23-17-22(26-28(23)21-6-4-3-5-7-21)19-10-13-24-25(16-19)30-15-14-29-24/h3-13,16,23H,14-15,17H2,1-2H3
InChIKeyXYBLZFUVTDZOBZ-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline (CID 127052874) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
The InChIKey is XYBLZFUVTDZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-27(2)20-11-8-18(9-12-20)23-17-22(26-28(23)21-6-4-3-5-7-21)19-10-13-24-25(16-19)30-15-14-29-24/h3-13,16,23H,14-15,17H2,1-2H3.
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline has a molecular weight of 399.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 127052874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).