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

C18H20ClN5 — CID 133279898

IUPAC3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccccc3Cl)CC2)c(C#N)c1C
InChIInChI=1S/C18H20ClN5/c1-13-14(2)21-22-18(16(13)11-20)24-9-7-23(8-10-24)12-15-5-3-4-6-17(15)19/h3-6H,7-10,12H2,1-2H3
InChIKeyCUYZRYWSXUAOTB-UHFFFAOYSA-N
MW341.85 g/mol
LogP2.94
Rot. Bonds3

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

3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133279898) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133279898
Molecular FormulaC18H20ClN5
Molecular Weight341.85 g/mol
Exact Mass341.14
IUPAC Name3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccccc3Cl)CC2)c(C#N)c1C
InChIInChI=1S/C18H20ClN5/c1-13-14(2)21-22-18(16(13)11-20)24-9-7-23(8-10-24)12-15-5-3-4-6-17(15)19/h3-6H,7-10,12H2,1-2H3
InChIKeyCUYZRYWSXUAOTB-UHFFFAOYSA-N
XLogP2.94
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.85
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279897
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-methylpyrimidine
CID 163344110
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986265
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133493072
5,6-dimethyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 56799937
5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 47072340
1-[(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 765042
1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-oxopyridine-3-carbonitrile
CID 50889029
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856451
5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
CID 56820781
3-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-5,6-diethylpyridazine-4-carbonitrile
CID 133360239

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 133279898) is 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(Cc3ccccc3Cl)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CUYZRYWSXUAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-13-14(2)21-22-18(16(13)11-20)24-9-7-23(8-10-24)12-15-5-3-4-6-17(15)19/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 341.85 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133279898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).