[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone

C25H28N4O3S — CID 45356108

IUPAC[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H28N4O3S/c1-19-7-5-6-10-22(19)24-23(17-29(26-24)20-8-3-2-4-9-20)25(30)28-14-12-27(13-15-28)21-11-16-33(31,32)18-21/h2-10,17,21H,11-16,18H2,1H3
InChIKeyOAFKDXNDVWQHFT-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.79
Rot. Bonds4

About [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone

[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 45356108) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID45356108
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C25H28N4O3S/c1-19-7-5-6-10-22(19)24-23(17-29(26-24)20-8-3-2-4-9-20)25(30)28-14-12-27(13-15-28)21-11-16-33(31,32)18-21/h2-10,17,21H,11-16,18H2,1H3
InChIKeyOAFKDXNDVWQHFT-UHFFFAOYSA-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-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methanone
CID 31444351
[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]-(4-propylpiperazin-1-yl)methanone
CID 8852508
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 119635418
[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460519
N-cyclopropyl-2-[4-[3-(2-methylphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]acetamide
CID 17404093
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(5-ethyl-1-phenylpyrazol-4-yl)methanone
CID 51935043
[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563312
2-[2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]benzonitrile
CID 26009658
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31482999
(2-anilinophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 71944338
N-[1-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-2-methylbenzamide
CID 39510688

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone (CID 45356108) is [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone is Cc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is OAFKDXNDVWQHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-19-7-5-6-10-22(19)24-23(17-29(26-24)20-8-3-2-4-9-20)25(30)28-14-12-27(13-15-28)21-11-16-33(31,32)18-21/h2-10,17,21H,11-16,18H2,1H3.
What are the key properties of [4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone?
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[3-(2-methylphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 45356108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).