3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid

C26H24N4O3 — CID 22629171

IUPAC3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid
SMILESO=C(O)CCC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIInChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-11-5-4-8-18(21)13-16-24(32)33)25-22-12-6-7-17-29(22)28-26(25)19-9-2-1-3-10-19/h1-3,6-7,9-10,12,14-15,17H,4-5,8,11,13,16H2,(H,32,33)
InChIKeyMBJNVZZOYOEBHA-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.87
Rot. Bonds6

About 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid

3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid (PubChem CID 22629171) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid
PubChem CID22629171
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid
SMILESO=C(O)CCC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1
InChIInChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-11-5-4-8-18(21)13-16-24(32)33)25-22-12-6-7-17-29(22)28-26(25)19-9-2-1-3-10-19/h1-3,6-7,9-10,12,14-15,17H,4-5,8,11,13,16H2,(H,32,33)
InChIKeyMBJNVZZOYOEBHA-UHFFFAOYSA-N
XLogP4.87
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid?
The IUPAC name of 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid (CID 22629171) is 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid is O=C(O)CCC1=C(n2nc(-c3c(-c4ccccc4)nn4ccccc34)ccc2=O)CCCC1.
What is the InChIKey of 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid?
The InChIKey is MBJNVZZOYOEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-23-15-14-20(27-30(23)21-11-5-4-8-18(21)13-16-24(32)33)25-22-12-6-7-17-29(22)28-26(25)19-9-2-1-3-10-19/h1-3,6-7,9-10,12,14-15,17H,4-5,8,11,13,16H2,(H,32,33).
What are the key properties of 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid?
3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]cyclohexen-1-yl]propanoic acid is sourced from PubChem (CID 22629171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).