[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C25H28N4O3S — CID 51662445

IUPAC[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-19-7-9-20(10-8-19)24-17-23(26-29(24)22-11-16-33(31,32)18-22)25(30)28-14-12-27(13-15-28)21-5-3-2-4-6-21/h2-10,17,22H,11-16,18H2,1H3/t22-/m0/s1
InChIKeyTWGYWAOPHOLIAN-QFIPXVFZSA-N
MW464.59 g/mol
LogP3.18
Rot. Bonds4

About [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 51662445) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID51662445
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H28N4O3S/c1-19-7-9-20(10-8-19)24-17-23(26-29(24)22-11-16-33(31,32)18-22)25(30)28-14-12-27(13-15-28)21-5-3-2-4-6-21/h2-10,17,22H,11-16,18H2,1H3/t22-/m0/s1
InChIKeyTWGYWAOPHOLIAN-QFIPXVFZSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 51662637
1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 42341876
[1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 17016067
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methoxyphenyl)pyrazol-3-yl]-piperidin-1-ylmethanone
CID 42341820
(4-benzylpiperidin-1-yl)-[5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-3-yl]methanone
CID 51662645
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]methanone
CID 51662478
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxothiolan-3-yl)-5-thiophen-2-ylpyrazol-3-yl]methanone
CID 50753279
N-benzyl-1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 52984206
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)-N-(4-phenoxyphenyl)pyrazole-3-carboxamide
CID 51662538

Frequently Asked Questions

What is the IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 51662445) is [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is TWGYWAOPHOLIAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-19-7-9-20(10-8-19)24-17-23(26-29(24)22-11-16-33(31,32)18-22)25(30)28-14-12-27(13-15-28)21-5-3-2-4-6-21/h2-10,17,22H,11-16,18H2,1H3/t22-/m0/s1.
What are the key properties of [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 464.59 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 51662445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).