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

C18H17FN4O3 — CID 67321044

IUPACethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nn(-c3cnn(C)c3)ccc2=O)c1F
InChIInChI=1S/C18H17FN4O3/c1-3-26-18(25)14-6-4-5-12(17(14)19)9-15-16(24)7-8-23(21-15)13-10-20-22(2)11-13/h4-8,10-11H,3,9H2,1-2H3
InChIKeyULSRKLOJNKBZEJ-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.87
Rot. Bonds5

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

ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate (PubChem CID 67321044) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate
PubChem CID67321044
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Nameethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(Cc2nn(-c3cnn(C)c3)ccc2=O)c1F
InChIInChI=1S/C18H17FN4O3/c1-3-26-18(25)14-6-4-5-12(17(14)19)9-15-16(24)7-8-23(21-15)13-10-20-22(2)11-13/h4-8,10-11H,3,9H2,1-2H3
InChIKeyULSRKLOJNKBZEJ-UHFFFAOYSA-N
XLogP1.87
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate (CID 67321044) is ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate is CCOC(=O)c1cccc(Cc2nn(-c3cnn(C)c3)ccc2=O)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate?
The InChIKey is ULSRKLOJNKBZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-3-26-18(25)14-6-4-5-12(17(14)19)9-15-16(24)7-8-23(21-15)13-10-20-22(2)11-13/h4-8,10-11H,3,9H2,1-2H3.
What are the key properties of ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate?
ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate has a molecular weight of 356.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]benzoate is sourced from PubChem (CID 67321044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).