[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone

C13H20N4O3S — CID 56827963

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C13H20N4O3S/c1-15-9-11(8-14-15)13(18)17-5-3-16(4-6-17)12-2-7-21(19,20)10-12/h8-9,12H,2-7,10H2,1H3
InChIKeyZPEQPHPINZJVJF-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.63
Rot. Bonds2

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 56827963) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID56827963
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cn1
InChIInChI=1S/C13H20N4O3S/c1-15-9-11(8-14-15)13(18)17-5-3-16(4-6-17)12-2-7-21(19,20)10-12/h8-9,12H,2-7,10H2,1H3
InChIKeyZPEQPHPINZJVJF-UHFFFAOYSA-N
XLogP-0.63
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 70752368
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 128954239
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(furan-3-yl)methanone
CID 47126271
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(4-propylphenyl)methanone
CID 47719992
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
(1-methylpyrazol-4-yl)-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95720627
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[4-(5-methyltetrazol-1-yl)phenyl]methanone
CID 95390918
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
(1-cyclopentyl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56761551

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 56827963) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cn1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is ZPEQPHPINZJVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-15-9-11(8-14-15)13(18)17-5-3-16(4-6-17)12-2-7-21(19,20)10-12/h8-9,12H,2-7,10H2,1H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 312.39 g/mol, XLogP of -0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 56827963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).