(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

C18H15FN2O — CID 88510608

IUPAC(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCCc1c(/C=C/C=O)c(-c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C18H15FN2O/c1-2-15-16(5-4-12-22)18(13-7-9-14(19)10-8-13)20-21-11-3-6-17(15)21/h3-12H,2H2,1H3/b5-4+
InChIKeyILISHNOEAMGCRN-SNAWJCMRSA-N
MW294.33 g/mol
LogP3.91
Rot. Bonds4

About (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal

(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (PubChem CID 88510608) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
PubChem CID88510608
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
SMILESCCc1c(/C=C/C=O)c(-c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C18H15FN2O/c1-2-15-16(5-4-12-22)18(13-7-9-14(19)10-8-13)20-21-11-3-6-17(15)21/h3-12H,2H2,1H3/b5-4+
InChIKeyILISHNOEAMGCRN-SNAWJCMRSA-N
XLogP3.91
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.91
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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Related Compounds

7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920775
(E)-3-[4-(4-fluorophenyl)-2,6-dimethylpyrimidin-5-yl]prop-2-enal
CID 14513888
4-ethyl-5-(4-fluorophenyl)-1-methylpyrazole-3-carbaldehyde
CID 146448044
(2E,4E)-5-[4-(4-fluorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]penta-2,4-dienoic acid
CID 87581711
3-[2-(4-fluorophenyl)-7-methyl-5-phenyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371968
4-chloro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyrazine-3-carbaldehyde
CID 75526801
[2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-phenylmethanone
CID 134851224
3-[5,7-dichloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal
CID 173371963
2-(4-fluorophenyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 22174842
5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridine-3-carbaldehyde
CID 21471309
4-[(2-ethylpyrazolo[1,5-a]pyridin-3-yl)methyl]benzaldehyde
CID 87671116
(E)-3-[5-(4-fluorophenyl)-3-propyl-1-quinolin-2-ylpyrazol-4-yl]prop-2-enal
CID 88501009

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal (CID 88510608) is (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is CCc1c(/C=C/C=O)c(-c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
The InChIKey is ILISHNOEAMGCRN-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-2-15-16(5-4-12-22)18(13-7-9-14(19)10-8-13)20-21-11-3-6-17(15)21/h3-12H,2H2,1H3/b5-4+.
What are the key properties of (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal?
(E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal has a molecular weight of 294.33 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-2-(4-fluorophenyl)pyrrolo[1,2-b]pyridazin-3-yl]prop-2-enal is sourced from PubChem (CID 88510608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).