5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile

C21H25N5O — CID 47072340

IUPAC5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)CC(C)c3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C21H25N5O/c1-15(18-7-5-4-6-8-18)13-20(27)25-9-11-26(12-10-25)21-19(14-22)16(2)17(3)23-24-21/h4-8,15H,9-13H2,1-3H3
InChIKeyZGTMFSCJCHAYHX-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.81
Rot. Bonds4

About 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile

5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile (PubChem CID 47072340) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
PubChem CID47072340
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile
SMILESCc1nnc(N2CCN(C(=O)CC(C)c3ccccc3)CC2)c(C#N)c1C
InChIInChI=1S/C21H25N5O/c1-15(18-7-5-4-6-8-18)13-20(27)25-9-11-26(12-10-25)21-19(14-22)16(2)17(3)23-24-21/h4-8,15H,9-13H2,1-3H3
InChIKeyZGTMFSCJCHAYHX-UHFFFAOYSA-N
XLogP2.81
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-5,6-dimethylpyridazine-4-carbonitrile
CID 133279741
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
5,6-dimethyl-3-[4-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 47089438
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
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
5,6-dimethyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 31535401
3-[4-(3-phenylbutanoyl)piperazin-1-yl]-1-propylquinoxalin-2-one
CID 53131475
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
5,6-dimethyl-3-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133279892
N-[(2S)-butan-2-yl]-2-[4-(4-cyano-5,6-dimethylpyridazin-3-yl)piperazin-1-yl]acetamide
CID 36731543

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile (CID 47072340) is 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile is Cc1nnc(N2CCN(C(=O)CC(C)c3ccccc3)CC2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile?
The InChIKey is ZGTMFSCJCHAYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-15(18-7-5-4-6-8-18)13-20(27)25-9-11-26(12-10-25)21-19(14-22)16(2)17(3)23-24-21/h4-8,15H,9-13H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile?
5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile has a molecular weight of 363.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[4-(3-phenylbutanoyl)piperazin-1-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 47072340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).