6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one

C22H23F2N5O3 — CID 59849759

IUPAC6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one
SMILESCN(C)CCCNc1cc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H23F2N5O3/c1-27(2)9-3-8-25-20-10-15(4-6-21(20)29(31)32)14-28-22(30)7-5-19(26-28)16-11-17(23)13-18(24)12-16/h4-7,10-13,25H,3,8-9,14H2,1-2H3
InChIKeyNFBSYRMFIZBAQP-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.51
Rot. Bonds9

About 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one (PubChem CID 59849759) has the molecular formula C22H23F2N5O3 and a molecular weight of 443.45 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one
PubChem CID59849759
Molecular FormulaC22H23F2N5O3
Molecular Weight443.45 g/mol
Exact Mass443.18
IUPAC Name6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one
SMILESCN(C)CCCNc1cc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H23F2N5O3/c1-27(2)9-3-8-25-20-10-15(4-6-21(20)29(31)32)14-28-22(30)7-5-19(26-28)16-11-17(23)13-18(24)12-16/h4-7,10-13,25H,3,8-9,14H2,1-2H3
InChIKeyNFBSYRMFIZBAQP-UHFFFAOYSA-N
XLogP3.51
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one (CID 59849759) is 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one is CN(C)CCCNc1cc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one?
The InChIKey is NFBSYRMFIZBAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O3/c1-27(2)9-3-8-25-20-10-15(4-6-21(20)29(31)32)14-28-22(30)7-5-19(26-28)16-11-17(23)13-18(24)12-16/h4-7,10-13,25H,3,8-9,14H2,1-2H3.
What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one?
6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one has a molecular weight of 443.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[[3-[3-(dimethylamino)propylamino]-4-nitrophenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 59849759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).