(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid

C21H19FN2O2 — CID 87581711

IUPAC(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid
SMILESCC(C)c1nn2cccc2c(-c2ccc(F)cc2)c1/C=C/C=C/C(=O)O
InChIInChI=1S/C21H19FN2O2/c1-14(2)21-17(6-3-4-8-19(25)26)20(15-9-11-16(22)12-10-15)18-7-5-13-24(18)23-21/h3-14H,1-2H3,(H,25,26)/b6-3+,8-4+
InChIKeyKNQFGAXQFBXWDO-PHQNLGIASA-N
MW350.39 g/mol
LogP4.92
Rot. Bonds5

About (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid

(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid (PubChem CID 87581711) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid
PubChem CID87581711
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid
SMILESCC(C)c1nn2cccc2c(-c2ccc(F)cc2)c1/C=C/C=C/C(=O)O
InChIInChI=1S/C21H19FN2O2/c1-14(2)21-17(6-3-4-8-19(25)26)20(15-9-11-16(22)12-10-15)18-7-5-13-24(18)23-21/h3-14H,1-2H3,(H,25,26)/b6-3+,8-4+
InChIKeyKNQFGAXQFBXWDO-PHQNLGIASA-N
XLogP4.92
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid (CID 87581711) is (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid is CC(C)c1nn2cccc2c(-c2ccc(F)cc2)c1/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid?
The InChIKey is KNQFGAXQFBXWDO-PHQNLGIASA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-14(2)21-17(6-3-4-8-19(25)26)20(15-9-11-16(22)12-10-15)18-7-5-13-24(18)23-21/h3-14H,1-2H3,(H,25,26)/b6-3+,8-4+.
What are the key properties of (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid has a molecular weight of 350.39 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 87581711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).