methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate

C16H13N3O2 — CID 71528647

IUPACmethyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-n3cccc3)nn2)c1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-6-4-5-12(11-13)14-7-8-15(18-17-14)19-9-2-3-10-19/h2-11H,1H3
InChIKeyHGYLXBHPVOLSBA-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate

methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate (PubChem CID 71528647) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate
PubChem CID71528647
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Namemethyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2ccc(-n3cccc3)nn2)c1
InChIInChI=1S/C16H13N3O2/c1-21-16(20)13-6-4-5-12(11-13)14-7-8-15(18-17-14)19-9-2-3-10-19/h2-11H,1H3
InChIKeyHGYLXBHPVOLSBA-UHFFFAOYSA-N
XLogP2.72
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate?
The IUPAC name of methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate (CID 71528647) is methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate?
The canonical SMILES for methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate is COC(=O)c1cccc(-c2ccc(-n3cccc3)nn2)c1.
What is the InChIKey of methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate?
The InChIKey is HGYLXBHPVOLSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-21-16(20)13-6-4-5-12(11-13)14-7-8-15(18-17-14)19-9-2-3-10-19/h2-11H,1H3.
What are the key properties of methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate?
methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate has a molecular weight of 279.30 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-pyrrol-1-ylpyridazin-3-yl)benzoate is sourced from PubChem (CID 71528647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).