1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one

C17H15F2N3O4 — CID 58072389

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one
SMILESCc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O
InChIInChI=1S/C17H15F2N3O4/c1-10-9-22(20-14(15(10)24)12(23)7-8-21(2)3)11-5-4-6-13-16(11)26-17(18,19)25-13/h4-9H,1-3H3/b8-7+
InChIKeyOVRQLLYEFIOQOX-BQYQJAHWSA-N
MW363.32 g/mol
LogP2.12
Rot. Bonds4

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one (PubChem CID 58072389) has the molecular formula C17H15F2N3O4 and a molecular weight of 363.32 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one
PubChem CID58072389
Molecular FormulaC17H15F2N3O4
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one
SMILESCc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O
InChIInChI=1S/C17H15F2N3O4/c1-10-9-22(20-14(15(10)24)12(23)7-8-21(2)3)11-5-4-6-13-16(11)26-17(18,19)25-13/h4-9H,1-3H3/b8-7+
InChIKeyOVRQLLYEFIOQOX-BQYQJAHWSA-N
XLogP2.12
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one (CID 58072389) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one is Cc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)/C=C/N(C)C)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one?
The InChIKey is OVRQLLYEFIOQOX-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15F2N3O4/c1-10-9-22(20-14(15(10)24)12(23)7-8-21(2)3)11-5-4-6-13-16(11)26-17(18,19)25-13/h4-9H,1-3H3/b8-7+.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one has a molecular weight of 363.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methylpyridazin-4-one is sourced from PubChem (CID 58072389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).