N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide

C20H26ClN5O3S — CID 90507069

IUPACN-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-14-19(15(2)26(23-14)18-6-11-30(28,29)13-18)24-7-9-25(10-8-24)20(27)22-17-5-3-4-16(21)12-17/h3-5,12,18H,6-11,13H2,1-2H3,(H,22,27)
InChIKeyQVANSSRBLNRQQD-UHFFFAOYSA-N
MW451.98 g/mol
LogP2.87
Rot. Bonds3

About N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide (PubChem CID 90507069) has the molecular formula C20H26ClN5O3S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
PubChem CID90507069
Molecular FormulaC20H26ClN5O3S
Molecular Weight451.98 g/mol
Exact Mass451.14
IUPAC NameN-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C20H26ClN5O3S/c1-14-19(15(2)26(23-14)18-6-11-30(28,29)13-18)24-7-9-25(10-8-24)20(27)22-17-5-3-4-16(21)12-17/h3-5,12,18H,6-11,13H2,1-2H3,(H,22,27)
InChIKeyQVANSSRBLNRQQD-UHFFFAOYSA-N
XLogP2.87
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 90508186
4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 52992895
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508203
3-[4-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
CID 90508272
2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-N-pyridin-3-ylacetamide
CID 56724363
3-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 90506966
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506935

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide (CID 90507069) is N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide?
The InChIKey is QVANSSRBLNRQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O3S/c1-14-19(15(2)26(23-14)18-6-11-30(28,29)13-18)24-7-9-25(10-8-24)20(27)22-17-5-3-4-16(21)12-17/h3-5,12,18H,6-11,13H2,1-2H3,(H,22,27).
What are the key properties of N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90507069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).