3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

C14H13FN4 — CID 31535619

IUPAC3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccccc2F)c(C#N)c1C
InChIInChI=1S/C14H13FN4/c1-9-10(2)18-19-14(12(9)7-16)17-8-11-5-3-4-6-13(11)15/h3-6H,8H2,1-2H3,(H,17,19)
InChIKeyAPQLVMLCZZSDKM-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.72
Rot. Bonds3

About 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 31535619) has the molecular formula C14H13FN4 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID31535619
Molecular FormulaC14H13FN4
Molecular Weight256.28 g/mol
Exact Mass256.11
IUPAC Name3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCc2ccccc2F)c(C#N)c1C
InChIInChI=1S/C14H13FN4/c1-9-10(2)18-19-14(12(9)7-16)17-8-11-5-3-4-6-13(11)15/h3-6H,8H2,1-2H3,(H,17,19)
InChIKeyAPQLVMLCZZSDKM-UHFFFAOYSA-N
XLogP2.72
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 31535619) is 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCc2ccccc2F)c(C#N)c1C.
What is the InChIKey of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is APQLVMLCZZSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4/c1-9-10(2)18-19-14(12(9)7-16)17-8-11-5-3-4-6-13(11)15/h3-6H,8H2,1-2H3,(H,17,19).
What are the key properties of 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 31535619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).