1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid

C13H8FN3O3 — CID 114695839

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1ccc(F)c(Cn2nc(C(=O)O)ccc2=O)c1
InChIInChI=1S/C13H8FN3O3/c14-10-2-1-8(6-15)5-9(10)7-17-12(18)4-3-11(16-17)13(19)20/h1-5H,7H2,(H,19,20)
InChIKeyCXJROQVTCWGWEY-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.00
Rot. Bonds3

About 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid

1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid (PubChem CID 114695839) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
PubChem CID114695839
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid
SMILESN#Cc1ccc(F)c(Cn2nc(C(=O)O)ccc2=O)c1
InChIInChI=1S/C13H8FN3O3/c14-10-2-1-8(6-15)5-9(10)7-17-12(18)4-3-11(16-17)13(19)20/h1-5H,7H2,(H,19,20)
InChIKeyCXJROQVTCWGWEY-UHFFFAOYSA-N
XLogP1.00
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-cyano-4-pyridinyl)methyl]-6-oxopyridazine-3-carboxylic acid
CID 114696058
3-[[4-(2-aminoethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
CID 103221255
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
CID 66407915
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
4-fluoro-3-[[6-[2-(1-methyl-6-oxopyridazin-3-yl)-2-oxoethyl]-3-pyridinyl]methyl]benzonitrile
CID 167653480
4-fluoro-3-[(5-nitropyrazol-1-yl)methyl]benzonitrile
CID 47330388
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
CID 43647744
3-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 66308132
3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
CID 55204271
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid (CID 114695839) is 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid is N#Cc1ccc(F)c(Cn2nc(C(=O)O)ccc2=O)c1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid?
The InChIKey is CXJROQVTCWGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c14-10-2-1-8(6-15)5-9(10)7-17-12(18)4-3-11(16-17)13(19)20/h1-5H,7H2,(H,19,20).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid?
1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid has a molecular weight of 273.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 114695839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).