ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate

C18H19FN4O2 — CID 67323620

IUPACethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NN(c3cnn(C)c3)C=CC2)c1F
InChIInChI=1S/C18H19FN4O2/c1-3-25-18(24)16-8-4-6-13(17(16)19)10-14-7-5-9-23(21-14)15-11-20-22(2)12-15/h4-6,8-9,11-12H,3,7,10H2,1-2H3
InChIKeyUJQVLTOFRICNMW-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate

ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate (PubChem CID 67323620) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate
PubChem CID67323620
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Nameethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CC2=NN(c3cnn(C)c3)C=CC2)c1F
InChIInChI=1S/C18H19FN4O2/c1-3-25-18(24)16-8-4-6-13(17(16)19)10-14-7-5-9-23(21-14)15-11-20-22(2)12-15/h4-6,8-9,11-12H,3,7,10H2,1-2H3
InChIKeyUJQVLTOFRICNMW-UHFFFAOYSA-N
XLogP3.06
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate (CID 67323620) is ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate is CCOC(=O)c1cccc(CC2=NN(c3cnn(C)c3)C=CC2)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate?
The InChIKey is UJQVLTOFRICNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-3-25-18(24)16-8-4-6-13(17(16)19)10-14-7-5-9-23(21-14)15-11-20-22(2)12-15/h4-6,8-9,11-12H,3,7,10H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate?
ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate has a molecular weight of 342.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4H-pyridazin-3-yl]methyl]benzoate is sourced from PubChem (CID 67323620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).