ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate

C13H11FN2O2 — CID 122389397

IUPACethyl 5-fluoro-6-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(-c2ccccc2)nn1
InChIInChI=1S/C13H11FN2O2/c1-2-18-13(17)11-8-10(14)12(16-15-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyYOKTZAYVSSSCQZ-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.46
Rot. Bonds3

About ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate

ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate (PubChem CID 122389397) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-6-phenylpyridazine-3-carboxylate
PubChem CID122389397
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Nameethyl 5-fluoro-6-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1cc(F)c(-c2ccccc2)nn1
InChIInChI=1S/C13H11FN2O2/c1-2-18-13(17)11-8-10(14)12(16-15-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyYOKTZAYVSSSCQZ-UHFFFAOYSA-N
XLogP2.46
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 6-methylpyridazine-3,4-dicarboxylate
CID 299103
Ethyl 6-cyclopropyl-5-fluoropyridazine-3-carboxylate
CID 145913460
Ethyl 6-(trifluoromethyl)pyridazine-3-carboxylate
CID 52987966
6-Phenylpyridazine-3-carboxylic acid
CID 68776020
Methyl 6-ethenylpyridazine-3-carboxylate
CID 89183249
Ethyl 5-methoxy-6-phenylpyridazine-3-carboxylate
CID 24776310
Dimethyl Pyridazine-3,6-dicarboxylate
CID 6326276
Diethyl 3,6-pyridazinedicarboxylate
CID 9815937
Tert-butyl 6-cyclopropyl-5-fluoropyridazine-3-carboxylate
CID 145874677
Ethyl 6-methyl-4-(trifluoromethyl)pyridazine-3-carboxylate
CID 15184996
Methyl 6-(4-fluorophenyl)-4-methylpyridazine-3-carboxylate
CID 15274286
Methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate
CID 102221736

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate (CID 122389397) is ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate is CCOC(=O)c1cc(F)c(-c2ccccc2)nn1.
What is the InChIKey of ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate?
The InChIKey is YOKTZAYVSSSCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-2-18-13(17)11-8-10(14)12(16-15-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate?
ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate has a molecular weight of 246.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-6-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 122389397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).