4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

C21H29N5O4S — CID 52992895

IUPAC4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2c(C)nn(C3CCS(=O)(=O)C3)c2C)CC1
InChIInChI=1S/C21H29N5O4S/c1-15-20(16(2)26(23-15)17-8-13-31(28,29)14-17)24-9-11-25(12-10-24)21(27)22-18-6-4-5-7-19(18)30-3/h4-7,17H,8-14H2,1-3H3,(H,22,27)
InChIKeyBBYUWOQZXNWAEX-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.22
Rot. Bonds4

About 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide

4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 52992895) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID52992895
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2c(C)nn(C3CCS(=O)(=O)C3)c2C)CC1
InChIInChI=1S/C21H29N5O4S/c1-15-20(16(2)26(23-15)17-8-13-31(28,29)14-17)24-9-11-25(12-10-24)21(27)22-18-6-4-5-7-19(18)30-3/h4-7,17H,8-14H2,1-3H3,(H,22,27)
InChIKeyBBYUWOQZXNWAEX-UHFFFAOYSA-N
XLogP2.22
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)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

(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506860
N-(3-chlorophenyl)-4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carboxamide
CID 90507069
N-(5-chloro-2-methoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508203
[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8994801
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-dimethoxyphenyl)-2-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]acetamide
CID 90508211
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90506943
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 90506935
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 139008471
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide (CID 52992895) is 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(c2c(C)nn(C3CCS(=O)(=O)C3)c2C)CC1.
What is the InChIKey of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is BBYUWOQZXNWAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-15-20(16(2)26(23-15)17-8-13-31(28,29)14-17)24-9-11-25(12-10-24)21(27)22-18-6-4-5-7-19(18)30-3/h4-7,17H,8-14H2,1-3H3,(H,22,27).
What are the key properties of 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide?
4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 52992895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).