5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole

C20H22N2O5 — CID 171344753

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole
SMILESCOc1cc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-23-18-9-13(10-19(24-2)20(18)25-3)15-11-14(21-22-15)12-4-5-16-17(8-12)27-7-6-26-16/h4-5,8-10,14,21H,6-7,11H2,1-3H3
InChIKeyGZCSNHKNVRKASZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.92
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole (PubChem CID 171344753) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole
PubChem CID171344753
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole
SMILESCOc1cc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc(OC)c1OC
InChIInChI=1S/C20H22N2O5/c1-23-18-9-13(10-19(24-2)20(18)25-3)15-11-14(21-22-15)12-4-5-16-17(8-12)27-7-6-26-16/h4-5,8-10,14,21H,6-7,11H2,1-3H3
InChIKeyGZCSNHKNVRKASZ-UHFFFAOYSA-N
XLogP2.92
TPSA70.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole (CID 171344753) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole is COc1cc(C2=NNC(c3ccc4c(c3)OCCO4)C2)cc(OC)c1OC.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole?
The InChIKey is GZCSNHKNVRKASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-23-18-9-13(10-19(24-2)20(18)25-3)15-11-14(21-22-15)12-4-5-16-17(8-12)27-7-6-26-16/h4-5,8-10,14,21H,6-7,11H2,1-3H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole has a molecular weight of 370.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazole is sourced from PubChem (CID 171344753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).