ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate

C26H37N5O5S — CID 53336578

IUPACethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C26H37N5O5S/c1-5-30-18-22(25(32)29-11-9-21(10-12-29)26(33)36-6-2)24(27-30)37(34,35)31-15-13-28(14-16-31)23-17-19(3)7-8-20(23)4/h7-8,17-18,21H,5-6,9-16H2,1-4H3
InChIKeyKKHIXSCURAWBHL-UHFFFAOYSA-N
MW531.68 g/mol
LogP2.45
Rot. Bonds7

About ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate (PubChem CID 53336578) has the molecular formula C26H37N5O5S and a molecular weight of 531.68 g/mol. Its IUPAC name is ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
PubChem CID53336578
Molecular FormulaC26H37N5O5S
Molecular Weight531.68 g/mol
Exact Mass531.25
IUPAC Nameethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)CC1
InChIInChI=1S/C26H37N5O5S/c1-5-30-18-22(25(32)29-11-9-21(10-12-29)26(33)36-6-2)24(27-30)37(34,35)31-15-13-28(14-16-31)23-17-19(3)7-8-20(23)4/h7-8,17-18,21H,5-6,9-16H2,1-4H3
InChIKeyKKHIXSCURAWBHL-UHFFFAOYSA-N
XLogP2.45
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate 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

ethyl 1-[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 53336519
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 53336579
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidin-4-one
CID 53336781
[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 53336565
1-[4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 53336912
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 53336733
[3-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53336532
ethyl 1-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperidine-4-carboxylate
CID 4151785
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085480
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N,N-bis(prop-2-enyl)pyrazole-4-carboxamide
CID 53336787
3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-ethyl-N-(3-methylbutyl)pyrazole-4-carboxamide
CID 53142843
[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53336744

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate (CID 53336578) is ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)CC1.
What is the InChIKey of ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is KKHIXSCURAWBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5S/c1-5-30-18-22(25(32)29-11-9-21(10-12-29)26(33)36-6-2)24(27-30)37(34,35)31-15-13-28(14-16-31)23-17-19(3)7-8-20(23)4/h7-8,17-18,21H,5-6,9-16H2,1-4H3.
What are the key properties of ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 531.68 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-ethylpyrazole-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53336578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).