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

C18H17FN2O — CID 88510440

IUPAC2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
SMILESCc1ccc2c(C(C)C)c(C=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C18H17FN2O/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3
InChIKeyGTFBPGNNXYJWRD-UHFFFAOYSA-N
MW296.35 g/mol
LogP4.38
Rot. Bonds3

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

2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde (PubChem CID 88510440) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
PubChem CID88510440
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde
SMILESCc1ccc2c(C(C)C)c(C=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C18H17FN2O/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3
InChIKeyGTFBPGNNXYJWRD-UHFFFAOYSA-N
XLogP4.38
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 54.38
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 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde (CID 88510440) is 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde is Cc1ccc2c(C(C)C)c(C=O)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
The InChIKey is GTFBPGNNXYJWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde?
2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde has a molecular weight of 296.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbaldehyde is sourced from PubChem (CID 88510440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).