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

C24H19FN2O3 — CID 71452876

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1N=C(c2ccccc2)CC1c1ccccc1F
InChIInChI=1S/C24H19FN2O3/c25-19-9-5-4-8-18(19)21-15-20(16-6-2-1-3-7-16)26-27(21)24(28)17-10-11-22-23(14-17)30-13-12-29-22/h1-11,14,21H,12-13,15H2
InChIKeyQPKUVYGEEAPCQE-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.59
Rot. Bonds3

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

2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 71452876) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID71452876
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1N=C(c2ccccc2)CC1c1ccccc1F
InChIInChI=1S/C24H19FN2O3/c25-19-9-5-4-8-18(19)21-15-20(16-6-2-1-3-7-16)26-27(21)24(28)17-10-11-22-23(14-17)30-13-12-29-22/h1-11,14,21H,12-13,15H2
InChIKeyQPKUVYGEEAPCQE-UHFFFAOYSA-N
XLogP4.59
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone (CID 71452876) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc2c(c1)OCCO2)N1N=C(c2ccccc2)CC1c1ccccc1F.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is QPKUVYGEEAPCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c25-19-9-5-4-8-18(19)21-15-20(16-6-2-1-3-7-16)26-27(21)24(28)17-10-11-22-23(14-17)30-13-12-29-22/h1-11,14,21H,12-13,15H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 402.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 71452876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).