2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C20H22N6O — CID 122337223

IUPAC2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O/c1-16-4-2-5-17(12-16)13-20(27)25-10-8-24(9-11-25)18-14-19(22-15-21-18)26-7-3-6-23-26/h2-7,12,14-15H,8-11,13H2,1H3
InChIKeyQJJHNYJKMHGDBM-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.86
Rot. Bonds4

About 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122337223) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122337223
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1
InChIInChI=1S/C20H22N6O/c1-16-4-2-5-17(12-16)13-20(27)25-10-8-24(9-11-25)18-14-19(22-15-21-18)26-7-3-6-23-26/h2-7,12,14-15H,8-11,13H2,1H3
InChIKeyQJJHNYJKMHGDBM-UHFFFAOYSA-N
XLogP1.86
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50946576
2-(2-chlorophenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122337187
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
2-(3-methylphenyl)-1-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 13298536
2-[2-oxo-2-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]pyridazin-3-one
CID 122337316
N-(4-methylphenyl)-4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001582
2-(4-methylpyrimidin-2-yl)oxy-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 121086865
1-[4-(4-acetyl-2-pyridinyl)-1,4-diazepan-1-yl]-2-(3-methylphenyl)ethanone
CID 138381357
(3,4-dimethylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700193
2-(3-methylphenyl)-1-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122344113
1,2-oxazol-5-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337194
(3-pyrazol-1-ylphenyl)-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337319

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122337223) is 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCN(c3cc(-n4cccn4)ncn3)CC2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is QJJHNYJKMHGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-16-4-2-5-17(12-16)13-20(27)25-10-8-24(9-11-25)18-14-19(22-15-21-18)26-7-3-6-23-26/h2-7,12,14-15H,8-11,13H2,1H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 362.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122337223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).