ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate

C19H21N3O2 — CID 20888090

IUPACethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIInChI=1S/C19H21N3O2/c1-6-24-19(23)15-7-9-16(10-8-15)22-13(4)17-11(2)20-21-12(3)18(17)14(22)5/h7-10H,6H2,1-5H3
InChIKeyOFPQSYCBSMYJQI-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.83
Rot. Bonds3

About ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate

ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate (PubChem CID 20888090) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
PubChem CID20888090
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nameethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIInChI=1S/C19H21N3O2/c1-6-24-19(23)15-7-9-16(10-8-15)22-13(4)17-11(2)20-21-12(3)18(17)14(22)5/h7-10H,6H2,1-5H3
InChIKeyOFPQSYCBSMYJQI-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
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ethyl 4-[5-(2-aminoethyl)tetrazol-1-yl]benzoate
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ethyl 4-pyrrol-1-ylbenzoate
CID 2736468
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
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ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
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CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate?
The IUPAC name of ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate (CID 20888090) is ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate?
The canonical SMILES for ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1.
What is the InChIKey of ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate?
The InChIKey is OFPQSYCBSMYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-6-24-19(23)15-7-9-16(10-8-15)22-13(4)17-11(2)20-21-12(3)18(17)14(22)5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate?
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate has a molecular weight of 323.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate is sourced from PubChem (CID 20888090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).