5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one

C15H17FIN3O3 — CID 141213513

IUPAC5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one
SMILESCc1c(N(CC(O)CO)c2ccc(I)cc2F)cnn(C)c1=O
InChIInChI=1S/C15H17FIN3O3/c1-9-14(6-18-19(2)15(9)23)20(7-11(22)8-21)13-4-3-10(17)5-12(13)16/h3-6,11,21-22H,7-8H2,1-2H3
InChIKeyKVLFSLRBZZRGPX-UHFFFAOYSA-N
MW433.22 g/mol
LogP1.32
Rot. Bonds5

About 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one

5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one (PubChem CID 141213513) has the molecular formula C15H17FIN3O3 and a molecular weight of 433.22 g/mol. Its IUPAC name is 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one
PubChem CID141213513
Molecular FormulaC15H17FIN3O3
Molecular Weight433.22 g/mol
Exact Mass433.03
IUPAC Name5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one
SMILESCc1c(N(CC(O)CO)c2ccc(I)cc2F)cnn(C)c1=O
InChIInChI=1S/C15H17FIN3O3/c1-9-14(6-18-19(2)15(9)23)20(7-11(22)8-21)13-4-3-10(17)5-12(13)16/h3-6,11,21-22H,7-8H2,1-2H3
InChIKeyKVLFSLRBZZRGPX-UHFFFAOYSA-N
XLogP1.32
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
CID 58368302
6-(2,3-dihydroxypropyl)-4-[(2-fluoro-4-iodophenyl)methyl]-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
CID 157054852
5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368313
6-[(2R)-2,3-dihydroxypropyl]-4-[(2-fluoro-4-iodophenyl)methyl]-1-methyl-1,6-naphthyridine-2,5-dione
CID 158499829
1-[(2S)-2,3-dihydroxypropyl]-N-[2-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxo-3-pyridinyl]cyclopropane-1-sulfonamide
CID 46916360
5-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyacetyl)-2,4-dimethylpyridazin-3-one
CID 58360691
N-[(3S)-3,4-dihydroxybutoxy]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxamide
CID 25108961
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
6-iodo-1,3-dimethyl-4-oxoquinoline-2-carboxylic acid
CID 82252821
6-[(2S)-2,3-dihydroxypropyl]-4-(2-fluoro-4-iodoanilino)-1,3-dimethyl-8-[3-(methylsulfamoylamino)phenyl]pyrido[2,3-d]pyridazine-2,5-dione
CID 166080995
5-cyano-N-[(2R)-2,3-dihydroxypropoxy]-2-[(2-fluoro-4-iodophenyl)methyl]-4-methylthiophene-3-carboxamide
CID 164969979
3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione
CID 25072442

Frequently Asked Questions

What is the IUPAC name of 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one (CID 141213513) is 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one is Cc1c(N(CC(O)CO)c2ccc(I)cc2F)cnn(C)c1=O.
What is the InChIKey of 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one?
The InChIKey is KVLFSLRBZZRGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FIN3O3/c1-9-14(6-18-19(2)15(9)23)20(7-11(22)8-21)13-4-3-10(17)5-12(13)16/h3-6,11,21-22H,7-8H2,1-2H3.
What are the key properties of 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one?
5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one has a molecular weight of 433.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(2,3-dihydroxypropyl)-2-fluoro-4-iodoanilino]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 141213513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).