ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid

C20H18FN3O3 — CID 67321774

IUPACethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1cccc(C(F)c2nn(-c3ccccc3)ccc2=O)c1
InChIInChI=1S/C20H18FN3O3/c1-2-23(20(26)27)16-10-6-7-14(13-16)18(21)19-17(25)11-12-24(22-19)15-8-4-3-5-9-15/h3-13,18H,2H2,1H3,(H,26,27)
InChIKeyCKWITKZVCMMUPP-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.80
Rot. Bonds5

About ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid

ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid (PubChem CID 67321774) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Nameethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid
PubChem CID67321774
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Nameethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid
SMILESCCN(C(=O)O)c1cccc(C(F)c2nn(-c3ccccc3)ccc2=O)c1
InChIInChI=1S/C20H18FN3O3/c1-2-23(20(26)27)16-10-6-7-14(13-16)18(21)19-17(25)11-12-24(22-19)15-8-4-3-5-9-15/h3-13,18H,2H2,1H3,(H,26,27)
InChIKeyCKWITKZVCMMUPP-UHFFFAOYSA-N
XLogP3.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid?
The IUPAC name of ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid (CID 67321774) is ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid.
What is the SMILES notation for ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid?
The canonical SMILES for ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid is CCN(C(=O)O)c1cccc(C(F)c2nn(-c3ccccc3)ccc2=O)c1.
What is the InChIKey of ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid?
The InChIKey is CKWITKZVCMMUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-2-23(20(26)27)16-10-6-7-14(13-16)18(21)19-17(25)11-12-24(22-19)15-8-4-3-5-9-15/h3-13,18H,2H2,1H3,(H,26,27).
What are the key properties of ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid?
ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid has a molecular weight of 367.38 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[3-[fluoro-(4-oxo-1-phenylpyridazin-3-yl)methyl]phenyl]carbamic acid is sourced from PubChem (CID 67321774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).