3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

C22H25N5O — CID 122341628

IUPAC3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1
InChIInChI=1S/C22H25N5O/c1-18-5-4-6-19(17-18)7-10-22(28)27-15-13-26(14-16-27)21-9-8-20(23-24-21)25-11-2-3-12-25/h2-6,8-9,11-12,17H,7,10,13-16H2,1H3
InChIKeyZRSLLQIAHFNGIW-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.86
Rot. Bonds5

About 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 122341628) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID122341628
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(CCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1
InChIInChI=1S/C22H25N5O/c1-18-5-4-6-19(17-18)7-10-22(28)27-15-13-26(14-16-27)21-9-8-20(23-24-21)25-11-2-3-12-25/h2-6,8-9,11-12,17H,7,10,13-16H2,1H3
InChIKeyZRSLLQIAHFNGIW-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylpropan-1-one
CID 56699712
1-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122351123
3-methyl-1-[4-[3-(3-methylphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110817715
1-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 56922896
2-pyrrol-1-yl-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122341661
1-[3-(3-methylphenyl)propanoyl]piperidin-4-one
CID 55024615
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
3-(3-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122351435
1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 121053737
3,3-dimethyl-1-[4-[3-(3-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 110799442

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (CID 122341628) is 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is Cc1cccc(CCC(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is ZRSLLQIAHFNGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-18-5-4-6-19(17-18)7-10-22(28)27-15-13-26(14-16-27)21-9-8-20(23-24-21)25-11-2-3-12-25/h2-6,8-9,11-12,17H,7,10,13-16H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 375.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122341628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).