3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

C18H17FN6 — CID 51106961

IUPAC3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(c3ccc(C#N)cc3F)CC2)c(C#N)c1C
InChIInChI=1S/C18H17FN6/c1-12-13(2)22-23-18(15(12)11-21)25-7-5-24(6-8-25)17-4-3-14(10-20)9-16(17)19/h3-4,9H,5-8H2,1-2H3
InChIKeyHNHUOKVSTXKHAA-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.30
Rot. Bonds2

About 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile

3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 51106961) has the molecular formula C18H17FN6 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID51106961
Molecular FormulaC18H17FN6
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(c3ccc(C#N)cc3F)CC2)c(C#N)c1C
InChIInChI=1S/C18H17FN6/c1-12-13(2)22-23-18(15(12)11-21)25-7-5-24(6-8-25)17-4-3-14(10-20)9-16(17)19/h3-4,9H,5-8H2,1-2H3
InChIKeyHNHUOKVSTXKHAA-UHFFFAOYSA-N
XLogP2.30
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 51106961) is 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(c3ccc(C#N)cc3F)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is HNHUOKVSTXKHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6/c1-12-13(2)22-23-18(15(12)11-21)25-7-5-24(6-8-25)17-4-3-14(10-20)9-16(17)19/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 336.37 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 51106961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).