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

C26H23FN2O — CID 173371968

IUPAC3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCc1cc(-c2ccccc2)c2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H23FN2O/c1-17(2)24-22(10-7-15-30)25(20-11-13-21(27)14-12-20)28-29-18(3)16-23(26(24)29)19-8-5-4-6-9-19/h4-17H,1-3H3
InChIKeyRKBXTFPESYRAFZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP6.45
Rot. Bonds5

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

3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (PubChem CID 173371968) has the molecular formula C26H23FN2O and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
PubChem CID173371968
Molecular FormulaC26H23FN2O
Molecular Weight398.48 g/mol
Exact Mass398.18
IUPAC Name3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCc1cc(-c2ccccc2)c2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C26H23FN2O/c1-17(2)24-22(10-7-15-30)25(20-11-13-21(27)14-12-20)28-29-18(3)16-23(26(24)29)19-8-5-4-6-9-19/h4-17H,1-3H3
InChIKeyRKBXTFPESYRAFZ-UHFFFAOYSA-N
XLogP6.45
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.45
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-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The IUPAC name of 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (CID 173371968) is 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The canonical SMILES for 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is Cc1cc(-c2ccccc2)c2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The InChIKey is RKBXTFPESYRAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O/c1-17(2)24-22(10-7-15-30)25(20-11-13-21(27)14-12-20)28-29-18(3)16-23(26(24)29)19-8-5-4-6-9-19/h4-17H,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal has a molecular weight of 398.48 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is sourced from PubChem (CID 173371968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).