[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone

C20H26N4O3S — CID 51935043

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
SMILESCCc1c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-2-19-18(14-21-24(19)16-6-4-3-5-7-16)20(25)23-11-9-22(10-12-23)17-8-13-28(26,27)15-17/h3-7,14,17H,2,8-13,15H2,1H3/t17-/m0/s1
InChIKeyIHBRRKNMYHEORK-KRWDZBQOSA-N
MW402.52 g/mol
LogP1.38
Rot. Bonds4

About [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 51935043) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
PubChem CID51935043
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
SMILESCCc1c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-2-19-18(14-21-24(19)16-6-4-3-5-7-16)20(25)23-11-9-22(10-12-23)17-8-13-28(26,27)15-17/h3-7,14,17H,2,8-13,15H2,1H3/t17-/m0/s1
InChIKeyIHBRRKNMYHEORK-KRWDZBQOSA-N
XLogP1.38
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31482999
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170
(5-ethyl-1-phenylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110885784
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
(5-ethyl-1-phenylpyrazol-4-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55583502
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 45356108
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone (CID 51935043) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone is CCc1c(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cnn1-c1ccccc1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is IHBRRKNMYHEORK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-2-19-18(14-21-24(19)16-6-4-3-5-7-16)20(25)23-11-9-22(10-12-23)17-8-13-28(26,27)15-17/h3-7,14,17H,2,8-13,15H2,1H3/t17-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 402.52 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 51935043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).