ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate

C26H24N4O4 — CID 22629201

IUPACethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)C1
InChIInChI=1S/C26H24N4O4/c1-2-34-26(33)18-11-13-22(31)21(16-18)30-23(32)14-12-19(27-30)24-20-10-6-7-15-29(20)28-25(24)17-8-4-3-5-9-17/h3-10,12,14-15,18,21H,2,11,13,16H2,1H3
InChIKeySRRJJOHIRUELHF-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.70
Rot. Bonds5

About ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate

ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate (PubChem CID 22629201) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate
PubChem CID22629201
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Nameethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=O)C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)C1
InChIInChI=1S/C26H24N4O4/c1-2-34-26(33)18-11-13-22(31)21(16-18)30-23(32)14-12-19(27-30)24-20-10-6-7-15-29(20)28-25(24)17-8-4-3-5-9-17/h3-10,12,14-15,18,21H,2,11,13,16H2,1H3
InChIKeySRRJJOHIRUELHF-UHFFFAOYSA-N
XLogP3.70
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate (CID 22629201) is ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=O)C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)C1.
What is the InChIKey of ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is SRRJJOHIRUELHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-2-34-26(33)18-11-13-22(31)21(16-18)30-23(32)14-12-19(27-30)24-20-10-6-7-15-29(20)28-25(24)17-8-4-3-5-9-17/h3-10,12,14-15,18,21H,2,11,13,16H2,1H3.
What are the key properties of ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22629201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).