[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C23H23ClN4O4S — CID 46814534

IUPAC[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H23ClN4O4S/c1-16-20(21(24)28(25-16)14-17-6-3-2-4-7-17)23(31)32-15-19(29)26-9-11-27(12-10-26)22(30)18-8-5-13-33-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyCGXIUFDACXDRIZ-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.10
Rot. Bonds6

About [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 46814534) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID46814534
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C23H23ClN4O4S/c1-16-20(21(24)28(25-16)14-17-6-3-2-4-7-17)23(31)32-15-19(29)26-9-11-27(12-10-26)22(30)18-8-5-13-33-18/h2-8,13H,9-12,14-15H2,1H3
InChIKeyCGXIUFDACXDRIZ-UHFFFAOYSA-N
XLogP3.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2484219
(2-morpholin-4-yl-2-oxoethyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557432
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557482
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 24596952
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690894
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690895
methyl 1-[2-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 41225686
[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 32903871
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 29344671
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46814013

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 46814534) is [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is CGXIUFDACXDRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-16-20(21(24)28(25-16)14-17-6-3-2-4-7-17)23(31)32-15-19(29)26-9-11-27(12-10-26)22(30)18-8-5-13-33-18/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 46814534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).