ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

C25H27ClN4O3 — CID 24560570

IUPACethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C25H27ClN4O3/c1-2-33-25(32)23(20-8-10-22(26)11-9-20)28-12-14-29(15-13-28)24(31)21-16-27-30(18-21)17-19-6-4-3-5-7-19/h3-11,16,18,23H,2,12-15,17H2,1H3
InChIKeyXVLOKXLYZWENJN-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.65
Rot. Bonds7

About ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate

ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (PubChem CID 24560570) has the molecular formula C25H27ClN4O3 and a molecular weight of 466.97 g/mol. Its IUPAC name is ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
PubChem CID24560570
Molecular FormulaC25H27ClN4O3
Molecular Weight466.97 g/mol
Exact Mass466.18
IUPAC Nameethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1
InChIInChI=1S/C25H27ClN4O3/c1-2-33-25(32)23(20-8-10-22(26)11-9-20)28-12-14-29(15-13-28)24(31)21-16-27-30(18-21)17-19-6-4-3-5-7-19/h3-11,16,18,23H,2,12-15,17H2,1H3
InChIKeyXVLOKXLYZWENJN-UHFFFAOYSA-N
XLogP3.65
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4-chlorophenyl)-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]acetate
CID 24560558
ethyl 2-(4-benzylpiperazin-1-yl)-2-(4-phenylphenyl)acetate
CID 121454645
ethyl 2-(4-chlorophenyl)-2-[4-[2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]acetate
CID 24668308
ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetate
CID 39976998
ethyl 2-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 24560560
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
ethyl 2-(4-chlorophenyl)-2-[4-[3-(ethylsulfamoyl)benzoyl]piperazin-1-yl]acetate
CID 24560547
ethyl (2S)-2-(4-chlorophenyl)-2-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]acetate
CID 30886557

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The IUPAC name of ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate (CID 24560570) is ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate.
What is the SMILES notation for ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The canonical SMILES for ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is CCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1.
What is the InChIKey of ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
The InChIKey is XVLOKXLYZWENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3/c1-2-33-25(32)23(20-8-10-22(26)11-9-20)28-12-14-29(15-13-28)24(31)21-16-27-30(18-21)17-19-6-4-3-5-7-19/h3-11,16,18,23H,2,12-15,17H2,1H3.
What are the key properties of ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate?
ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate has a molecular weight of 466.97 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-2-(4-chlorophenyl)acetate is sourced from PubChem (CID 24560570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).