2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate

C22H21N5O3 — CID 11647070

IUPAC2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1nc(N)c2c(-c3ccccc3)c(-c3ccccc3)nnc21
InChIInChI=1S/C22H21N5O3/c1-15(28)30-13-12-29-14-27-22-19(21(23)26-27)18(16-8-4-2-5-9-16)20(24-25-22)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26)
InChIKeyZQRUHPWJCFVZSZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.28
Rot. Bonds7

About 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate

2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate (PubChem CID 11647070) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate
PubChem CID11647070
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate
SMILESCC(=O)OCCOCn1nc(N)c2c(-c3ccccc3)c(-c3ccccc3)nnc21
InChIInChI=1S/C22H21N5O3/c1-15(28)30-13-12-29-14-27-22-19(21(23)26-27)18(16-8-4-2-5-9-16)20(24-25-22)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26)
InChIKeyZQRUHPWJCFVZSZ-UHFFFAOYSA-N
XLogP3.28
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.28
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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Related Compounds

2-[(3-bromo-2,4,5-triphenylpyrrol-1-yl)methoxy]ethyl acetate
CID 512927
3-(2,6-diamino-5-phenylpyrimidin-4-yl)propyl acetate
CID 11369668
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2-(imidazo[4,5-b]pyridin-3-ylmethoxy)ethyl acetate
CID 68879998
methyl 1-(2-acetyloxyethyl)-5-methyl-3-phenylpyrazole-4-carboxylate
CID 70536884
[2-(4-aminophenyl)-5-phenylpyrrol-1-yl]methyl acetate
CID 175256085
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
2-(2-anilinoethoxy)ethyl acetate
CID 102065081
2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
CID 102255903
(5-amino-1-ethyl-6-oxo-3-phenylpyridazin-4-yl)methyl acetate
CID 68897694
ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
CID 6406848

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate (CID 11647070) is 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate is CC(=O)OCCOCn1nc(N)c2c(-c3ccccc3)c(-c3ccccc3)nnc21.
What is the InChIKey of 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate?
The InChIKey is ZQRUHPWJCFVZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15(28)30-13-12-29-14-27-22-19(21(23)26-27)18(16-8-4-2-5-9-16)20(24-25-22)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H2,23,26).
What are the key properties of 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate?
2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate has a molecular weight of 403.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)methoxy]ethyl acetate is sourced from PubChem (CID 11647070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).