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

C18H20BrN5 — CID 133279897

IUPAC3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccc(Br)cc3)CC2)c(C#N)c1C
InChIInChI=1S/C18H20BrN5/c1-13-14(2)21-22-18(17(13)11-20)24-9-7-23(8-10-24)12-15-3-5-16(19)6-4-15/h3-6H,7-10,12H2,1-2H3
InChIKeyCWECYBLDKUTZCF-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.05
Rot. Bonds3

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

3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133279897) has the molecular formula C18H20BrN5 and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133279897
Molecular FormulaC18H20BrN5
Molecular Weight386.30 g/mol
Exact Mass385.09
IUPAC Name3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(Cc3ccc(Br)cc3)CC2)c(C#N)c1C
InChIInChI=1S/C18H20BrN5/c1-13-14(2)21-22-18(17(13)11-20)24-9-7-23(8-10-24)12-15-3-5-16(19)6-4-15/h3-6H,7-10,12H2,1-2H3
InChIKeyCWECYBLDKUTZCF-UHFFFAOYSA-N
XLogP3.05
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279898
3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
5,6-dimethyl-3-[4-(5-methylfuran-2-carbonyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133279903
5,6-dimethyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 56799937
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
3-[4-[(3,4-dichlorophenyl)methoxy]piperidin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133363071
5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 36615863
3-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 51106961
3-(4-bromopyrazol-1-yl)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096462
N-[(2S)-butan-2-yl]-2-[4-(4-cyano-5,6-dimethylpyridazin-3-yl)piperazin-1-yl]acetamide
CID 36731543
5,6-dimethyl-3-[4-(2-phenylethoxy)piperidin-1-yl]pyridazine-4-carbonitrile
CID 56820781

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 133279897) is 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(Cc3ccc(Br)cc3)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CWECYBLDKUTZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5/c1-13-14(2)21-22-18(17(13)11-20)24-9-7-23(8-10-24)12-15-3-5-16(19)6-4-15/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 386.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).