ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate

C27H30N4O3 — CID 67747014

IUPACethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate
SMILESCCOC(=O)CCCCCCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIInChI=1S/C27H30N4O3/c1-2-34-25(33)16-9-4-3-5-11-20-31-24(32)18-17-22(28-31)26-23-15-10-12-19-30(23)29-27(26)21-13-7-6-8-14-21/h6-8,10,12-15,17-19H,2-5,9,11,16,20H2,1H3
InChIKeyOIKXPHRJTTVODB-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.13
Rot. Bonds11

About ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate

ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate (PubChem CID 67747014) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate.

Molecular Properties

Compound Nameethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate
PubChem CID67747014
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Nameethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate
SMILESCCOC(=O)CCCCCCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O
InChIInChI=1S/C27H30N4O3/c1-2-34-25(33)16-9-4-3-5-11-20-31-24(32)18-17-22(28-31)26-23-15-10-12-19-30(23)29-27(26)21-13-7-6-8-14-21/h6-8,10,12-15,17-19H,2-5,9,11,16,20H2,1H3
InChIKeyOIKXPHRJTTVODB-UHFFFAOYSA-N
XLogP5.13
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?
The IUPAC name of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate (CID 67747014) is ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate.
What is the SMILES notation for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?
The canonical SMILES for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate is CCOC(=O)CCCCCCCn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O.
What is the InChIKey of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?
The InChIKey is OIKXPHRJTTVODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-34-25(33)16-9-4-3-5-11-20-31-24(32)18-17-22(28-31)26-23-15-10-12-19-30(23)29-27(26)21-13-7-6-8-14-21/h6-8,10,12-15,17-19H,2-5,9,11,16,20H2,1H3.
What are the key properties of ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate?
ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate has a molecular weight of 458.56 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]octanoate is sourced from PubChem (CID 67747014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).