7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde

C17H14BrFN2O — CID 54501632

IUPAC7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
SMILESCC(C)c1c(C=O)c(-c2ccc(F)cc2)nn2c(Br)ccc12
InChIInChI=1S/C17H14BrFN2O/c1-10(2)16-13(9-22)17(11-3-5-12(19)6-4-11)20-21-14(16)7-8-15(21)18/h3-10H,1-2H3
InChIKeyYCVNXMWYGUSHKG-UHFFFAOYSA-N
MW361.21 g/mol
LogP4.84
Rot. Bonds3

About 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde

7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde (PubChem CID 54501632) has the molecular formula C17H14BrFN2O and a molecular weight of 361.21 g/mol. Its IUPAC name is 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
PubChem CID54501632
Molecular FormulaC17H14BrFN2O
Molecular Weight361.21 g/mol
Exact Mass360.03
IUPAC Name7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
SMILESCC(C)c1c(C=O)c(-c2ccc(F)cc2)nn2c(Br)ccc12
InChIInChI=1S/C17H14BrFN2O/c1-10(2)16-13(9-22)17(11-3-5-12(19)6-4-11)20-21-14(16)7-8-15(21)18/h3-10H,1-2H3
InChIKeyYCVNXMWYGUSHKG-UHFFFAOYSA-N
XLogP4.84
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The IUPAC name of 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde (CID 54501632) is 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde.
What is the SMILES notation for 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The canonical SMILES for 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde is CC(C)c1c(C=O)c(-c2ccc(F)cc2)nn2c(Br)ccc12.
What is the InChIKey of 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The InChIKey is YCVNXMWYGUSHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O/c1-10(2)16-13(9-22)17(11-3-5-12(19)6-4-11)20-21-14(16)7-8-15(21)18/h3-10H,1-2H3.
What are the key properties of 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde has a molecular weight of 361.21 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde is sourced from PubChem (CID 54501632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).