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

C25H28N4O3S — CID 31444351

IUPAC[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H28N4O3S/c1-19-6-5-7-20(16-19)24-23(17-29(26-24)21-8-3-2-4-9-21)25(30)28-13-11-27(12-14-28)22-10-15-33(31,32)18-22/h2-9,16-17,22H,10-15,18H2,1H3/t22-/m0/s1
InChIKeyWAIKKGLUYWXYDJ-QFIPXVFZSA-N
MW464.59 g/mol
LogP2.79
Rot. Bonds4

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

[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 31444351) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID31444351
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C25H28N4O3S/c1-19-6-5-7-20(16-19)24-23(17-29(26-24)21-8-3-2-4-9-21)25(30)28-13-11-27(12-14-28)22-10-15-33(31,32)18-22/h2-9,16-17,22H,10-15,18H2,1H3/t22-/m0/s1
InChIKeyWAIKKGLUYWXYDJ-QFIPXVFZSA-N
XLogP2.79
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 45356108
[(3R)-3-hydroxypyrrolidin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 111561482
2-[1-[3-(3-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 46377888
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
[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
(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 55501194
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31482999

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone (CID 31444351) is [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone is Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is WAIKKGLUYWXYDJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-19-6-5-7-20(16-19)24-23(17-29(26-24)21-8-3-2-4-9-21)25(30)28-13-11-27(12-14-28)22-10-15-33(31,32)18-22/h2-9,16-17,22H,10-15,18H2,1H3/t22-/m0/s1.
What are the key properties of [4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 464.59 g/mol, XLogP of 2.79, 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]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 31444351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).