3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile

C15H14BrFN4 — CID 80508420

IUPAC3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1CC
InChIInChI=1S/C15H14BrFN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(16)7-12(14)17/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyHRVPGKVWDUKSOS-UHFFFAOYSA-N
MW349.21 g/mol
LogP4.12
Rot. Bonds4

About 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile

3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80508420) has the molecular formula C15H14BrFN4 and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80508420
Molecular FormulaC15H14BrFN4
Molecular Weight349.21 g/mol
Exact Mass348.04
IUPAC Name3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1CC
InChIInChI=1S/C15H14BrFN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(16)7-12(14)17/h5-7H,3-4H2,1-2H3,(H,19,21)
InChIKeyHRVPGKVWDUKSOS-UHFFFAOYSA-N
XLogP4.12
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096439
3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508584
3-(2-chloro-4-iodoanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 107606703
3-(2-bromo-3-chloroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 103479532
3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80504590
5,6-diethyl-3-(3-fluoro-4-morpholin-4-ylanilino)pyridazine-4-carbonitrile
CID 133378832
5,6-diethyl-3-[(3-fluorophenyl)methylamino]pyridazine-4-carbonitrile
CID 80508640
3-[4-(2-cyanopropan-2-yl)anilino]-5,6-diethylpyridazine-4-carbonitrile
CID 133373625
5,6-diethyl-3-[(1-ethylpyrazol-4-yl)amino]pyridazine-4-carbonitrile
CID 80509479
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 80502090
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
5,6-diethyl-3-(2-fluoro-N-methylanilino)pyridazine-4-carbonitrile
CID 80504750

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile (CID 80508420) is 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1CC.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is HRVPGKVWDUKSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN4/c1-3-10-11(8-18)15(21-20-13(10)4-2)19-14-6-5-9(16)7-12(14)17/h5-7H,3-4H2,1-2H3,(H,19,21).
What are the key properties of 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile?
3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 349.21 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80508420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).