2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C16H22N6O — CID 47986482

IUPAC2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(C)n(C(C)C(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C16H22N6O/c1-12-11-13(2)22(19-12)14(3)15(23)20-7-9-21(10-8-20)16-17-5-4-6-18-16/h4-6,11,14H,7-10H2,1-3H3
InChIKeyALMALFFQDSJTGS-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.20
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 47986482) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID47986482
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1cc(C)n(C(C)C(=O)N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C16H22N6O/c1-12-11-13(2)22(19-12)14(3)15(23)20-7-9-21(10-8-20)16-17-5-4-6-18-16/h4-6,11,14H,7-10H2,1-3H3
InChIKeyALMALFFQDSJTGS-UHFFFAOYSA-N
XLogP1.20
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 47988003
(2R)-2-(4-bromo-5-methylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 51390538
4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 56785284
(2R)-2-(3,5-dimethylpyrazol-1-yl)-1-[4-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]piperazin-1-yl]propan-1-one
CID 95905565
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
2-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 163198677
(3R)-1-[(2R)-2-(3,5-dimethylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124610502
1-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 86285634
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 102428225
2-(3,5-dimethylpyrazol-1-yl)-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)propan-1-one
CID 56877518
1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 72925619

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 47986482) is 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1cc(C)n(C(C)C(=O)N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is ALMALFFQDSJTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12-11-13(2)22(19-12)14(3)15(23)20-7-9-21(10-8-20)16-17-5-4-6-18-16/h4-6,11,14H,7-10H2,1-3H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 47986482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).