[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone

C17H28N4O3S — CID 125147062

IUPAC[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1nn([C@H]2CCS(=O)(=O)C2)cc1C(=O)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C17H28N4O3S/c1-11(2)16-15(17(22)20-7-12(3)18-13(4)8-20)9-21(19-16)14-5-6-25(23,24)10-14/h9,11-14,18H,5-8,10H2,1-4H3/t12-,13-,14+/m1/s1
InChIKeyTWZMQYRTDGKJTJ-MCIONIFRSA-N
MW368.50 g/mol
LogP1.19
Rot. Bonds3

About [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone

[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 125147062) has the molecular formula C17H28N4O3S and a molecular weight of 368.50 g/mol. Its IUPAC name is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone
PubChem CID125147062
Molecular FormulaC17H28N4O3S
Molecular Weight368.50 g/mol
Exact Mass368.19
IUPAC Name[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1nn([C@H]2CCS(=O)(=O)C2)cc1C(=O)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C17H28N4O3S/c1-11(2)16-15(17(22)20-7-12(3)18-13(4)8-20)9-21(19-16)14-5-6-25(23,24)10-14/h9,11-14,18H,5-8,10H2,1-4H3/t12-,13-,14+/m1/s1
InChIKeyTWZMQYRTDGKJTJ-MCIONIFRSA-N
XLogP1.19
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone with MolForge

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Related Compounds

[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazol-4-yl]methanone
CID 124589620
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylpyrazole-4-carboxamide
CID 95781996
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-propan-2-yl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 166216266
1-(1,1-dioxothiolan-3-yl)-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-propan-2-ylpyrazole-4-carboxamide
CID 166404937
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 43328323
1-[1-(1,1-dioxothiolan-3-yl)triazol-4-yl]ethanamine
CID 114419780
(3,5-dimethylpiperazin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 20703295
1-(1,1-dioxothiolan-3-yl)-4-nitropyrazole-3-carboxylic acid
CID 107345786
3-(5-methyl-2-propan-2-ylpiperazin-1-yl)thiane 1,1-dioxide
CID 64938017
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone (CID 125147062) is [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone is CC(C)c1nn([C@H]2CCS(=O)(=O)C2)cc1C(=O)N1C[C@@H](C)N[C@H](C)C1.
What is the InChIKey of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is TWZMQYRTDGKJTJ-MCIONIFRSA-N. The full InChI is InChI=1S/C17H28N4O3S/c1-11(2)16-15(17(22)20-7-12(3)18-13(4)8-20)9-21(19-16)14-5-6-25(23,24)10-14/h9,11-14,18H,5-8,10H2,1-4H3/t12-,13-,14+/m1/s1.
What are the key properties of [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone?
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 368.50 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 125147062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).