2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate

C21H21N3O5 — CID 22281944

IUPAC2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1nn(Cc2ccccc2)c(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c1-14(25)26-9-10-27-21-19(16-7-8-17-18(11-16)29-13-28-17)20(22)24(23-21)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,22H2,1H3
InChIKeyHGOISZDJVBFBFY-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.85
Rot. Bonds7

About 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate

2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate (PubChem CID 22281944) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate
PubChem CID22281944
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate
SMILESCC(=O)OCCOc1nn(Cc2ccccc2)c(N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c1-14(25)26-9-10-27-21-19(16-7-8-17-18(11-16)29-13-28-17)20(22)24(23-21)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,22H2,1H3
InChIKeyHGOISZDJVBFBFY-UHFFFAOYSA-N
XLogP2.85
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate?
The IUPAC name of 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate (CID 22281944) is 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate.
What is the SMILES notation for 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate?
The canonical SMILES for 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate is CC(=O)OCCOc1nn(Cc2ccccc2)c(N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate?
The InChIKey is HGOISZDJVBFBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14(25)26-9-10-27-21-19(16-7-8-17-18(11-16)29-13-28-17)20(22)24(23-21)12-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13,22H2,1H3.
What are the key properties of 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate?
2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate has a molecular weight of 395.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-4-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-3-yl]oxyethyl acetate is sourced from PubChem (CID 22281944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).