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

C19H20BrN5O2 — CID 133279741

IUPAC3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(C#N)c1C
InChIInChI=1S/C19H20BrN5O2/c1-13-14(2)22-23-19(17(13)11-21)25-9-7-24(8-10-25)18(26)12-27-16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3
InChIKeyGIVKXOKJLVEJTP-UHFFFAOYSA-N
MW430.31 g/mol
LogP2.46
Rot. Bonds4

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

3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 133279741) has the molecular formula C19H20BrN5O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID133279741
Molecular FormulaC19H20BrN5O2
Molecular Weight430.31 g/mol
Exact Mass429.08
IUPAC Name3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(C#N)c1C
InChIInChI=1S/C19H20BrN5O2/c1-13-14(2)22-23-19(17(13)11-21)25-9-7-24(8-10-25)18(26)12-27-16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3
InChIKeyGIVKXOKJLVEJTP-UHFFFAOYSA-N
XLogP2.46
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 47072340
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 110397273
2-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 133322435
4-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 133282766
3-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 47089440
2-(4-bromophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120422
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile (CID 133279741) is 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)c(C#N)c1C.
What is the InChIKey of 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is GIVKXOKJLVEJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2/c1-13-14(2)22-23-19(17(13)11-21)25-9-7-24(8-10-25)18(26)12-27-16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile?
3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 430.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 133279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).