(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one

C18H17FN4O — CID 11198113

IUPAC(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
SMILESCc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C18H17FN4O/c1-12-4-9-15-17(16(24)10-11-22(2)3)18(21-23(15)20-12)13-5-7-14(19)8-6-13/h4-11H,1-3H3/b11-10+
InChIKeyPSNIPCDHTKTOQX-ZHACJKMWSA-N
MW324.36 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one (PubChem CID 11198113) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
PubChem CID11198113
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
SMILESCc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C18H17FN4O/c1-12-4-9-15-17(16(24)10-11-22(2)3)18(21-23(15)20-12)13-5-7-14(19)8-6-13/h4-11H,1-3H3/b11-10+
InChIKeyPSNIPCDHTKTOQX-ZHACJKMWSA-N
XLogP3.10
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylcarbamothioylsulfanylmethyl)-3-oxo-3-(2-phenylpyrazolo[1,5-b]pyridazin-3-yl)propyl] N,N-dimethylcarbamodithioate
CID 73389033
1-{Pyrazolo[1,5-b]pyridazin-3-yl}ethan-1-one
CID 11389559
(E)-3-(dimethylamino)-1-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
CID 11234175
(E)-3-(dimethylamino)-1-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
CID 11234176
1-[2-(4-Fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]ethanone
CID 11265310
1-[6-Methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
CID 11267149
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
CID 11301343
1-[2-(4-Fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]ethanone
CID 11402953
1-[6-Methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
CID 11461324
(E)-3-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one
CID 11473866
(2E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-(trifluoromethyl)-pyrazolo[1,5-a]pyridin-3-yl]-2-propen-1-one
CID 11501715
1-[2-[4-(Trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]ethanone
CID 11738281

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one (CID 11198113) is (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one is Cc1ccc2c(C(=O)/C=C/N(C)C)c(-c3ccc(F)cc3)nn2n1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
The InChIKey is PSNIPCDHTKTOQX-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-12-4-9-15-17(16(24)10-11-22(2)3)18(21-23(15)20-12)13-5-7-14(19)8-6-13/h4-11H,1-3H3/b11-10+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one has a molecular weight of 324.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 11198113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).