[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C22H28ClN5O4 — CID 55505995

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C22H28ClN5O4/c1-14-6-5-7-15(2)20(14)24-17(29)12-27-8-10-28(11-9-27)18(30)13-32-22(31)19-16(3)25-26(4)21(19)23/h5-7H,8-13H2,1-4H3,(H,24,29)
InChIKeyWGDSYYHDIKXKPW-UHFFFAOYSA-N
MW461.95 g/mol
LogP1.94
Rot. Bonds6

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 55505995) has the molecular formula C22H28ClN5O4 and a molecular weight of 461.95 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID55505995
Molecular FormulaC22H28ClN5O4
Molecular Weight461.95 g/mol
Exact Mass461.18
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C22H28ClN5O4/c1-14-6-5-7-15(2)20(14)24-17(29)12-27-8-10-28(11-9-27)18(30)13-32-22(31)19-16(3)25-26(4)21(19)23/h5-7H,8-13H2,1-4H3,(H,24,29)
InChIKeyWGDSYYHDIKXKPW-UHFFFAOYSA-N
XLogP1.94
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 55475347
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-chlorobenzoate
CID 55476155
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methyl-1H-indole-3-carboxylate
CID 55472485
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 55563253
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55476509
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 35520827
2-[4-[2-(2-chlorophenoxy)acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021527
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3,4-diethoxybenzoate
CID 55475801
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 4-butoxybenzoate
CID 55476248
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998825
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 55553050
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 55505995) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COC(=O)c2c(C)nn(C)c2Cl)CC1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is WGDSYYHDIKXKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O4/c1-14-6-5-7-15(2)20(14)24-17(29)12-27-8-10-28(11-9-27)18(30)13-32-22(31)19-16(3)25-26(4)21(19)23/h5-7H,8-13H2,1-4H3,(H,24,29).
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 461.95 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 55505995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).