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

C30H26N2O3 — CID 127051692

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
SMILESc1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N2O3/c1-3-7-22(8-4-1)21-35-26-14-11-23(12-15-26)28-20-27(31-32(28)25-9-5-2-6-10-25)24-13-16-29-30(19-24)34-18-17-33-29/h1-16,19,28H,17-18,20-21H2
InChIKeyVARXRRNWFGTSBL-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.39
Rot. Bonds6

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

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole (PubChem CID 127051692) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
PubChem CID127051692
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
SMILESc1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26N2O3/c1-3-7-22(8-4-1)21-35-26-14-11-23(12-15-26)28-20-27(31-32(28)25-9-5-2-6-10-25)24-13-16-29-30(19-24)34-18-17-33-29/h1-16,19,28H,17-18,20-21H2
InChIKeyVARXRRNWFGTSBL-UHFFFAOYSA-N
XLogP6.39
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole (CID 127051692) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole is c1ccc(COc2ccc(C3CC(c4ccc5c(c4)OCCO5)=NN3c3ccccc3)cc2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is VARXRRNWFGTSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-3-7-22(8-4-1)21-35-26-14-11-23(12-15-26)28-20-27(31-32(28)25-9-5-2-6-10-25)24-13-16-29-30(19-24)34-18-17-33-29/h1-16,19,28H,17-18,20-21H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 462.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-3-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 127051692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).