3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile

C16H17ClN4 — CID 80502090

IUPAC3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1CC
InChIInChI=1S/C16H17ClN4/c1-3-13-14(9-18)16(21-20-15(13)4-2)19-10-11-5-7-12(17)8-6-11/h5-8H,3-4,10H2,1-2H3,(H,19,21)
InChIKeyGXDOOZUDYOLOND-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.74
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile

3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile (PubChem CID 80502090) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
PubChem CID80502090
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1CC
InChIInChI=1S/C16H17ClN4/c1-3-13-14(9-18)16(21-20-15(13)4-2)19-10-11-5-7-12(17)8-6-11/h5-8H,3-4,10H2,1-2H3,(H,19,21)
InChIKeyGXDOOZUDYOLOND-UHFFFAOYSA-N
XLogP3.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-diethyl-3-[(3-fluorophenyl)methylamino]pyridazine-4-carbonitrile
CID 80508640
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
5,6-diethyl-3-[(5-methylthiophen-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509551
3-[(2-ethoxy-4-pyridinyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133374052
3-(4-chloro-2-methylanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508584
5,6-diethyl-3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509398
3-[2-[4-(dimethylamino)phenyl]ethylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133360889
5,6-diethyl-3-(2-methylsulfanylethylamino)pyridazine-4-carbonitrile
CID 80509565
5,6-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylamino]pyridazine-4-carbonitrile
CID 133374296
5,6-diethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methylamino]pyridazine-4-carbonitrile
CID 103757119
5,6-diethyl-3-(1,2,3,6-tetrahydropyridin-4-ylmethylamino)pyridazine-4-carbonitrile
CID 114694557
3-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile
CID 133360711

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile (CID 80502090) is 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile is CCc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1CC.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
The InChIKey is GXDOOZUDYOLOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-3-13-14(9-18)16(21-20-15(13)4-2)19-10-11-5-7-12(17)8-6-11/h5-8H,3-4,10H2,1-2H3,(H,19,21).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile?
3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile has a molecular weight of 300.79 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-5,6-diethylpyridazine-4-carbonitrile is sourced from PubChem (CID 80502090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).