4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one

C21H24FN3O2 — CID 142397779

IUPAC4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one
SMILESC/C=C/C(F)c1cc(C(=O)CCCc2ccc(O)cc2NC2CC2)cnn1
InChIInChI=1S/C21H24FN3O2/c1-2-4-18(22)20-11-15(13-23-25-20)21(27)6-3-5-14-7-10-17(26)12-19(14)24-16-8-9-16/h2,4,7,10-13,16,18,24,26H,3,5-6,8-9H2,1H3/b4-2+
InChIKeyXMYHNNRPIJBUJN-DUXPYHPUSA-N
MW369.44 g/mol
LogP4.55
Rot. Bonds9

About 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one

4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one (PubChem CID 142397779) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one
PubChem CID142397779
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one
SMILESC/C=C/C(F)c1cc(C(=O)CCCc2ccc(O)cc2NC2CC2)cnn1
InChIInChI=1S/C21H24FN3O2/c1-2-4-18(22)20-11-15(13-23-25-20)21(27)6-3-5-14-7-10-17(26)12-19(14)24-16-8-9-16/h2,4,7,10-13,16,18,24,26H,3,5-6,8-9H2,1H3/b4-2+
InChIKeyXMYHNNRPIJBUJN-DUXPYHPUSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(5-hydroxy-2-methylphenyl)pyridazine-4-carboxamide
CID 104670808
N-ethyl-N-(5-hydroxy-2-methylphenyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104670809
N-(3-hydroxy-2-methylphenyl)pyridazine-4-carboxamide
CID 104670815

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one?
The IUPAC name of 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one (CID 142397779) is 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one.
What is the SMILES notation for 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one?
The canonical SMILES for 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one is C/C=C/C(F)c1cc(C(=O)CCCc2ccc(O)cc2NC2CC2)cnn1.
What is the InChIKey of 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one?
The InChIKey is XMYHNNRPIJBUJN-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-2-4-18(22)20-11-15(13-23-25-20)21(27)6-3-5-14-7-10-17(26)12-19(14)24-16-8-9-16/h2,4,7,10-13,16,18,24,26H,3,5-6,8-9H2,1H3/b4-2+.
What are the key properties of 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one?
4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one has a molecular weight of 369.44 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylamino)-4-hydroxyphenyl]-1-[6-[(E)-1-fluorobut-2-enyl]pyridazin-4-yl]butan-1-one is sourced from PubChem (CID 142397779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).