[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

C20H24N4O5S — CID 16575832

IUPAC[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1
InChIInChI=1S/C20H24N4O5S/c1-22-13-17(12-21-22)20(26)29-14-19(25)23-7-9-24(10-8-23)30(27,28)18-6-5-15-3-2-4-16(15)11-18/h5-6,11-13H,2-4,7-10,14H2,1H3
InChIKeyBQCXPJGMKIDGGT-UHFFFAOYSA-N
MW432.50 g/mol
LogP0.60
Rot. Bonds5

About [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate

[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (PubChem CID 16575832) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
PubChem CID16575832
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate
SMILESCn1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1
InChIInChI=1S/C20H24N4O5S/c1-22-13-17(12-21-22)20(26)29-14-19(25)23-7-9-24(10-8-23)30(27,28)18-6-5-15-3-2-4-16(15)11-18/h5-6,11-13H,2-4,7-10,14H2,1H3
InChIKeyBQCXPJGMKIDGGT-UHFFFAOYSA-N
XLogP0.60
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
cis-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 9230303
[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl] 3-methylbut-2-enoate
CID 9290831
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 24543782
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
CID 55602983
methyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carboxylate
CID 110818539
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate (CID 16575832) is [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is Cn1cc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cn1.
What is the InChIKey of [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
The InChIKey is BQCXPJGMKIDGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-22-13-17(12-21-22)20(26)29-14-19(25)23-7-9-24(10-8-23)30(27,28)18-6-5-15-3-2-4-16(15)11-18/h5-6,11-13H,2-4,7-10,14H2,1H3.
What are the key properties of [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate?
[2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 0.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16575832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).