1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C13H22N4O — CID 124590081

IUPAC1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)N1
InChIInChI=1S/C13H22N4O/c1-10-7-17(8-11(2)15-10)13(18)5-4-12-6-14-16(3)9-12/h6,9-11,15H,4-5,7-8H2,1-3H3/t10-,11+
InChIKeyQIFVNBMZCLKRMP-PHIMTYICSA-N
MW250.35 g/mol
LogP0.56
Rot. Bonds3

About 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 124590081) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID124590081
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)N1
InChIInChI=1S/C13H22N4O/c1-10-7-17(8-11(2)15-10)13(18)5-4-12-6-14-16(3)9-12/h6,9-11,15H,4-5,7-8H2,1-3H3/t10-,11+
InChIKeyQIFVNBMZCLKRMP-PHIMTYICSA-N
XLogP0.56
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-(3-amino-4-cyclopropylpyrrolidin-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156603109
1-[4-(methylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 175658528
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
1-(4-benzyl-6-methyl-1,4-diazepan-1-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122152031
4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 103004815
3-(1-methylpyrazol-4-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 131929330
1-[4-(2-methylpropyl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 60528022
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589289

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 124590081) is 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)N1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is QIFVNBMZCLKRMP-PHIMTYICSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-7-17(8-11(2)15-10)13(18)5-4-12-6-14-16(3)9-12/h6,9-11,15H,4-5,7-8H2,1-3H3/t10-,11+.
What are the key properties of 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 250.35 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 124590081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).