1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone

C15H22N4O4S — CID 110390732

IUPAC1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H22N4O4S/c1-11-9-14(16-19(11)13-3-8-24(22,23)10-13)15(21)18-6-4-17(5-7-18)12(2)20/h9,13H,3-8,10H2,1-2H3
InChIKeyFRNMLNBRBMGPCD-UHFFFAOYSA-N
MW354.43 g/mol
LogP-0.14
Rot. Bonds2

About 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 110390732) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID110390732
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Name1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C15H22N4O4S/c1-11-9-14(16-19(11)13-3-8-24(22,23)10-13)15(21)18-6-4-17(5-7-18)12(2)20/h9,13H,3-8,10H2,1-2H3
InChIKeyFRNMLNBRBMGPCD-UHFFFAOYSA-N
XLogP-0.14
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]methanone
CID 110390765
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 50753410
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 51662389
N-cycloheptyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390775
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 51662445
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-pentylpyrazole-3-carboxamide
CID 110390778
N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
1-[5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperidine-4-carbonitrile
CID 110312571

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 110390732) is 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(C)n(C3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is FRNMLNBRBMGPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-11-9-14(16-19(11)13-3-8-24(22,23)10-13)15(21)18-6-4-17(5-7-18)12(2)20/h9,13H,3-8,10H2,1-2H3.
What are the key properties of 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 354.43 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110390732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).