2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

C23H33N5O3S — CID 90508231

IUPAC2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C23H33N5O3S/c1-18-23(19(2)28(25-18)21-9-15-32(30,31)17-21)27-13-11-26(12-14-27)16-22(29)24-10-8-20-6-4-3-5-7-20/h3-7,21H,8-17H2,1-2H3,(H,24,29)
InChIKeyRILHRXFJQRCSMX-UHFFFAOYSA-N
MW459.62 g/mol
LogP1.34
Rot. Bonds7

About 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 90508231) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID90508231
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C23H33N5O3S/c1-18-23(19(2)28(25-18)21-9-15-32(30,31)17-21)27-13-11-26(12-14-27)16-22(29)24-10-8-20-6-4-3-5-7-20/h3-7,21H,8-17H2,1-2H3,(H,24,29)
InChIKeyRILHRXFJQRCSMX-UHFFFAOYSA-N
XLogP1.34
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 90508242
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 56724358
N-(3,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508249
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
CID 56724363
N-(2,4-dimethylphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508190
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 56724360
N-(3,4-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
ethyl 4-[2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90508179
N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508203
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
CID 94659108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (CID 90508231) is 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(CC(=O)NCCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is RILHRXFJQRCSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-18-23(19(2)28(25-18)21-9-15-32(30,31)17-21)27-13-11-26(12-14-27)16-22(29)24-10-8-20-6-4-3-5-7-20/h3-7,21H,8-17H2,1-2H3,(H,24,29).
What are the key properties of 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 459.62 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 90508231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).