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

C22H21FN2O — CID 54168243

IUPAC3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESC=CCc1ccc2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H21FN2O/c1-4-6-18-12-13-20-21(15(2)3)19(7-5-14-26)22(24-25(18)20)16-8-10-17(23)11-9-16/h4-5,7-15H,1,6H2,2-3H3
InChIKeyOTEHXNSUISMXIC-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.20
Rot. Bonds6

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

3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (PubChem CID 54168243) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
PubChem CID54168243
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESC=CCc1ccc2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C22H21FN2O/c1-4-6-18-12-13-20-21(15(2)3)19(7-5-14-26)22(24-25(18)20)16-8-10-17(23)11-9-16/h4-5,7-15H,1,6H2,2-3H3
InChIKeyOTEHXNSUISMXIC-UHFFFAOYSA-N
XLogP5.20
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (CID 54168243) is 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is C=CCc1ccc2c(C(C)C)c(C=CC=O)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The InChIKey is OTEHXNSUISMXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-4-6-18-12-13-20-21(15(2)3)19(7-5-14-26)22(24-25(18)20)16-8-10-17(23)11-9-16/h4-5,7-15H,1,6H2,2-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal has a molecular weight of 348.42 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-propan-2-yl-7-prop-2-enylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is sourced from PubChem (CID 54168243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).