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

C14H13ClN4 — CID 31535199

IUPAC3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H13ClN4/c1-9-10(2)18-19-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3,(H,17,19)
InChIKeyWTXLMMYLFHEADZ-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.23
Rot. Bonds3

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

3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31535199) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31535199
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1C
InChIInChI=1S/C14H13ClN4/c1-9-10(2)18-19-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3,(H,17,19)
InChIKeyWTXLMMYLFHEADZ-UHFFFAOYSA-N
XLogP3.23
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 31535199) is 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2ccc(Cl)cc2)c(C#N)c1C.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is WTXLMMYLFHEADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4/c1-9-10(2)18-19-14(13(9)7-16)17-8-11-3-5-12(15)6-4-11/h3-6H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.23, 3 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-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31535199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).