1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone

C17H22N4O5S — CID 34407543

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cccn3)CC2)cc1OC
InChIInChI=1S/C17H22N4O5S/c1-25-15-5-4-14(12-16(15)26-2)27(23,24)21-10-8-19(9-11-21)17(22)13-20-7-3-6-18-20/h3-7,12H,8-11,13H2,1-2H3
InChIKeyLYGBFSNYHZJZCD-UHFFFAOYSA-N
MW394.45 g/mol
LogP0.43
Rot. Bonds6

About 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 34407543) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID34407543
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cccn3)CC2)cc1OC
InChIInChI=1S/C17H22N4O5S/c1-25-15-5-4-14(12-16(15)26-2)27(23,24)21-10-8-19(9-11-21)17(22)13-20-7-3-6-18-20/h3-7,12H,8-11,13H2,1-2H3
InChIKeyLYGBFSNYHZJZCD-UHFFFAOYSA-N
XLogP0.43
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 22110328
3-[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 27852651
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
CID 55498364
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 17425369
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-ethoxypropan-1-one
CID 55686589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone (CID 34407543) is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone is COc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cccn3)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is LYGBFSNYHZJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-25-15-5-4-14(12-16(15)26-2)27(23,24)21-10-8-19(9-11-21)17(22)13-20-7-3-6-18-20/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone?
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 394.45 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 34407543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).