methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate

C12H9FIN3O3 — CID 172536146

IUPACmethyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2F)c(=O)c(I)c1N
InChIInChI=1S/C12H9FIN3O3/c1-20-12(19)10-9(15)8(14)11(18)17(16-10)7-5-3-2-4-6(7)13/h2-5H,15H2,1H3
InChIKeyCVFOOZCCNMKENX-UHFFFAOYSA-N
MW389.12 g/mol
LogP1.35
Rot. Bonds2

About methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate

methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate (PubChem CID 172536146) has the molecular formula C12H9FIN3O3 and a molecular weight of 389.12 g/mol. Its IUPAC name is methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate
PubChem CID172536146
Molecular FormulaC12H9FIN3O3
Molecular Weight389.12 g/mol
Exact Mass388.97
IUPAC Namemethyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2F)c(=O)c(I)c1N
InChIInChI=1S/C12H9FIN3O3/c1-20-12(19)10-9(15)8(14)11(18)17(16-10)7-5-3-2-4-6(7)13/h2-5H,15H2,1H3
InChIKeyCVFOOZCCNMKENX-UHFFFAOYSA-N
XLogP1.35
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.12
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-1-(2-fluorophenyl)-5-methoxypyrazole-3-carboxylate
CID 67363585
methyl 5-amino-3-(ethylamino)-1-(2-fluorophenyl)pyrazole-4-carboxylate
CID 102808285
methyl 4-amino-5-bromo-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 168911179
methyl 1-(2-fluorophenyl)-5-propyltriazole-4-carboxylate
CID 94068960
ethyl 5-[(2-ethoxyacetyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818417
ethyl 3-(2-fluorophenyl)-5-[(2-methylbenzoyl)amino]-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818423
methyl 5-[[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24509329
5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
CID 71044411
ethyl 5-[(3,5-dimethylbenzoyl)amino]-3-(2-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 16818426
(2-methoxyphenyl) 1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 26688241
methyl 4-fluoro-3-[[1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]benzoate
CID 78873460
ethyl 3-(2-fluorophenyl)-4-oxo-5-[(2-phenoxyacetyl)amino]thieno[3,4-d]pyridazine-1-carboxylate
CID 16818475

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate (CID 172536146) is methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccccc2F)c(=O)c(I)c1N.
What is the InChIKey of methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate?
The InChIKey is CVFOOZCCNMKENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FIN3O3/c1-20-12(19)10-9(15)8(14)11(18)17(16-10)7-5-3-2-4-6(7)13/h2-5H,15H2,1H3.
What are the key properties of methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate?
methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate has a molecular weight of 389.12 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-fluorophenyl)-5-iodo-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 172536146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).