3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one

C20H20FN5O3 — CID 131745115

IUPAC3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cccn3)cc2F)nc(C(=O)C(C)=CN(C)C)c1=O
InChIInChI=1S/C20H20FN5O3/c1-13(11-24(2)3)19(27)18-20(28)17(29-4)12-26(23-18)16-7-6-14(10-15(16)21)25-9-5-8-22-25/h5-12H,1-4H3
InChIKeyUFNOAHALIPDMDB-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.21
Rot. Bonds6

About 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one

3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one (PubChem CID 131745115) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one
PubChem CID131745115
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one
SMILESCOc1cn(-c2ccc(-n3cccn3)cc2F)nc(C(=O)C(C)=CN(C)C)c1=O
InChIInChI=1S/C20H20FN5O3/c1-13(11-24(2)3)19(27)18-20(28)17(29-4)12-26(23-18)16-7-6-14(10-15(16)21)25-9-5-8-22-25/h5-12H,1-4H3
InChIKeyUFNOAHALIPDMDB-UHFFFAOYSA-N
XLogP2.21
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one?
The IUPAC name of 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one (CID 131745115) is 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one.
What is the SMILES notation for 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one?
The canonical SMILES for 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one is COc1cn(-c2ccc(-n3cccn3)cc2F)nc(C(=O)C(C)=CN(C)C)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one?
The InChIKey is UFNOAHALIPDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13(11-24(2)3)19(27)18-20(28)17(29-4)12-26(23-18)16-7-6-14(10-15(16)21)25-9-5-8-22-25/h5-12H,1-4H3.
What are the key properties of 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one?
3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one has a molecular weight of 397.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)-2-methylprop-2-enoyl]-1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxypyridazin-4-one is sourced from PubChem (CID 131745115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).