(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

C22H30N4O5S — CID 90506860

IUPAC(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c1OC
InChIInChI=1S/C22H30N4O5S/c1-15-20(16(2)26(23-15)17-8-13-32(28,29)14-17)24-9-11-25(12-10-24)22(27)18-6-5-7-19(30-3)21(18)31-4/h5-7,17H,8-14H2,1-4H3
InChIKeyRVIURVMWJJUTNF-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.84
Rot. Bonds5

About (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (PubChem CID 90506860) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
PubChem CID90506860
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c1OC
InChIInChI=1S/C22H30N4O5S/c1-15-20(16(2)26(23-15)17-8-13-32(28,29)14-17)24-9-11-25(12-10-24)22(27)18-6-5-7-19(30-3)21(18)31-4/h5-7,17H,8-14H2,1-4H3
InChIKeyRVIURVMWJJUTNF-UHFFFAOYSA-N
XLogP1.84
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 52992895
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90506786
[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90506821
(5-bromo-2-chlorophenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506880
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]-(4-methylthiophen-2-yl)methanone
CID 90506966
cyclobutyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506962
5-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90506778
3-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazine-1-carbonyl]-1-ethyl-7-methyl-1,8-naphthyridin-4-one
CID 90506951
cyclohexyl-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone
CID 90506837
3-(benzenesulfonyl)-1-[4-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]propan-1-one
CID 94659108
1-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 90506832

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone (CID 90506860) is (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(c3c(C)nn(C4CCS(=O)(=O)C4)c3C)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
The InChIKey is RVIURVMWJJUTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-15-20(16(2)26(23-15)17-8-13-32(28,29)14-17)24-9-11-25(12-10-24)22(27)18-6-5-7-19(30-3)21(18)31-4/h5-7,17H,8-14H2,1-4H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone has a molecular weight of 462.57 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90506860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).