3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

C19H15Cl2FN2O — CID 173371963

IUPAC3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCC(C)c1c(C=CC=O)c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)c12
InChIInChI=1S/C19H15Cl2FN2O/c1-11(2)17-14(4-3-9-25)18(12-5-7-13(22)8-6-12)23-24-16(21)10-15(20)19(17)24/h3-11H,1-2H3
InChIKeyMMRPIWNVEREPOR-UHFFFAOYSA-N
MW377.25 g/mol
LogP5.78
Rot. Bonds4

About 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (PubChem CID 173371963) has the molecular formula C19H15Cl2FN2O and a molecular weight of 377.25 g/mol. Its IUPAC name is 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
PubChem CID173371963
Molecular FormulaC19H15Cl2FN2O
Molecular Weight377.25 g/mol
Exact Mass376.05
IUPAC Name3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCC(C)c1c(C=CC=O)c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)c12
InChIInChI=1S/C19H15Cl2FN2O/c1-11(2)17-14(4-3-9-25)18(12-5-7-13(22)8-6-12)23-24-16(21)10-15(20)19(17)24/h3-11H,1-2H3
InChIKeyMMRPIWNVEREPOR-UHFFFAOYSA-N
XLogP5.78
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.25
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The IUPAC name of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (CID 173371963) is 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.
What is the SMILES notation for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The canonical SMILES for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is CC(C)c1c(C=CC=O)c(-c2ccc(F)cc2)nn2c(Cl)cc(Cl)c12.
What is the InChIKey of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The InChIKey is MMRPIWNVEREPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2FN2O/c1-11(2)17-14(4-3-9-25)18(12-5-7-13(22)8-6-12)23-24-16(21)10-15(20)19(17)24/h3-11H,1-2H3.
What are the key properties of 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal has a molecular weight of 377.25 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is sourced from PubChem (CID 173371963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).