1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

C12H20N4O — CID 124590634

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n[nH]1
InChIInChI=1S/C12H20N4O/c1-8-4-11(15-14-8)5-12(17)16-6-9(2)13-10(3)7-16/h4,9-10,13H,5-7H2,1-3H3,(H,14,15)/t9-,10+
InChIKeySMLFQFKDVBJYDJ-AOOOYVTPSA-N
MW236.32 g/mol
LogP0.47
Rot. Bonds2

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (PubChem CID 124590634) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
PubChem CID124590634
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n[nH]1
InChIInChI=1S/C12H20N4O/c1-8-4-11(15-14-8)5-12(17)16-6-9(2)13-10(3)7-16/h4,9-10,13H,5-7H2,1-3H3,(H,14,15)/t9-,10+
InChIKeySMLFQFKDVBJYDJ-AOOOYVTPSA-N
XLogP0.47
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 130643669
2-(5-methyl-1H-pyrazol-3-yl)-1-piperidin-1-ylethanone
CID 110848830
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 119934619
1-(3,5-dimethylpiperazin-1-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 63863889
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-methyl-1H-pyrazol-3-yl)ethanone;hydrochloride
CID 120815701
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 134700633
1-[3-[1-(cyclohexanecarbonyl)piperidin-3-yl]pyrrolidin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 167954604
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-2-[2-[(1R)-1-ethoxyethyl]-1,3-thiazol-4-yl]ethanone
CID 124590393
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 134708972
1-[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone
CID 136518974
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone (CID 124590634) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is Cc1cc(CC(=O)N2C[C@@H](C)N[C@@H](C)C2)n[nH]1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
The InChIKey is SMLFQFKDVBJYDJ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H20N4O/c1-8-4-11(15-14-8)5-12(17)16-6-9(2)13-10(3)7-16/h4,9-10,13H,5-7H2,1-3H3,(H,14,15)/t9-,10+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone has a molecular weight of 236.32 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-(5-methyl-1H-pyrazol-3-yl)ethanone is sourced from PubChem (CID 124590634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).