1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone

C19H17ClN2O3 — CID 71552442

IUPAC1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3/c1-12(23)22-17(11-16(21-22)13-2-5-15(20)6-3-13)14-4-7-18-19(10-14)25-9-8-24-18/h2-7,10,17H,8-9,11H2,1H3
InChIKeyXGKDISZPYWHGMB-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.81
Rot. Bonds2

About 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 71552442) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID71552442
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H17ClN2O3/c1-12(23)22-17(11-16(21-22)13-2-5-15(20)6-3-13)14-4-7-18-19(10-14)25-9-8-24-18/h2-7,10,17H,8-9,11H2,1H3
InChIKeyXGKDISZPYWHGMB-UHFFFAOYSA-N
XLogP3.81
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 71552442) is 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XGKDISZPYWHGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12(23)22-17(11-16(21-22)13-2-5-15(20)6-3-13)14-4-7-18-19(10-14)25-9-8-24-18/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 356.81 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 71552442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).