[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C23H28ClN3O4 — CID 24596952

IUPAC[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1C(C)(C)CC(=O)CC1(C)C
InChIInChI=1S/C23H28ClN3O4/c1-15-19(20(24)26(25-15)13-16-9-7-6-8-10-16)21(30)31-14-18(29)27-22(2,3)11-17(28)12-23(27,4)5/h6-10H,11-14H2,1-5H3
InChIKeyBCONNLLACOPTPO-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.80
Rot. Bonds5

About [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 24596952) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID24596952
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC Name[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1C(C)(C)CC(=O)CC1(C)C
InChIInChI=1S/C23H28ClN3O4/c1-15-19(20(24)26(25-15)13-16-9-7-6-8-10-16)21(30)31-14-18(29)27-22(2,3)11-17(28)12-23(27,4)5/h6-10H,11-14H2,1-5H3
InChIKeyBCONNLLACOPTPO-UHFFFAOYSA-N
XLogP3.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(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-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46814534
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575765
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914061
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2484219
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844863
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8845020
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 46810859
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355663
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7557374

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 24596952) is [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N1C(C)(C)CC(=O)CC1(C)C.
What is the InChIKey of [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is BCONNLLACOPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-15-19(20(24)26(25-15)13-16-9-7-6-8-10-16)21(30)31-14-18(29)27-22(2,3)11-17(28)12-23(27,4)5/h6-10H,11-14H2,1-5H3.
What are the key properties of [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)ethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 24596952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).