3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile

C16H17BrN4 — CID 80504590

IUPAC3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(C)c(Br)c2)c(C#N)c1CC
InChIInChI=1S/C16H17BrN4/c1-4-12-13(9-18)16(21-20-15(12)5-2)19-11-7-6-10(3)14(17)8-11/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyQDFKVDBIGZAMHK-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.29
Rot. Bonds4

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

3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80504590) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80504590
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(Nc2ccc(C)c(Br)c2)c(C#N)c1CC
InChIInChI=1S/C16H17BrN4/c1-4-12-13(9-18)16(21-20-15(12)5-2)19-11-7-6-10(3)14(17)8-11/h6-8H,4-5H2,1-3H3,(H,19,21)
InChIKeyQDFKVDBIGZAMHK-UHFFFAOYSA-N
XLogP4.29
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile (CID 80504590) is 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(Nc2ccc(C)c(Br)c2)c(C#N)c1CC.
What is the InChIKey of 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is QDFKVDBIGZAMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-4-12-13(9-18)16(21-20-15(12)5-2)19-11-7-6-10(3)14(17)8-11/h6-8H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile?
3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylanilino)-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80504590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).