ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate

C22H23IN4O3S — CID 70829470

IUPACethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(I)cc2)CC1
InChIInChI=1S/C22H23IN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyJWTKTZKTUDEQDH-UHFFFAOYSA-N
MW550.42 g/mol
LogP3.74
Rot. Bonds6

About ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate

ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 70829470) has the molecular formula C22H23IN4O3S and a molecular weight of 550.42 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID70829470
Molecular FormulaC22H23IN4O3S
Molecular Weight550.42 g/mol
Exact Mass550.05
IUPAC Nameethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(I)cc2)CC1
InChIInChI=1S/C22H23IN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3
InChIKeyJWTKTZKTUDEQDH-UHFFFAOYSA-N
XLogP3.74
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylphenyl)piperazin-1-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)ethanone
CID 142843206
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-thiophen-2-ylpyrazol-1-yl)ethanone
CID 141111832
ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849929
ethyl 3-oxo-2-prop-2-enyl-6-thiophen-2-ylpyridazine-4-carboxylate
CID 100785362
ethyl 1-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)piperidine-4-carboxylate
CID 42762142
1-(cyclopropylmethyl)-3-thiophen-2-ylpyrazole-5-carboxylic acid
CID 121211052
(1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112809499
1-(4-chlorophenyl)-N-ethoxy-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42761829
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16557769
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
methyl 2-(5-amino-3-thiophen-2-ylpyrazol-1-yl)acetate
CID 121214175
4-amino-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-6-thiophen-2-ylpyridazin-3-one
CID 16676603

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate (CID 70829470) is ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccs2)nn1CC(=O)N1CCN(c2ccc(I)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is JWTKTZKTUDEQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN4O3S/c1-2-30-22(29)19-14-18(20-4-3-13-31-20)24-27(19)15-21(28)26-11-9-25(10-12-26)17-7-5-16(23)6-8-17/h3-8,13-14H,2,9-12,15H2,1H3.
What are the key properties of ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate?
ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 550.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-iodophenyl)piperazin-1-yl]-2-oxoethyl]-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 70829470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).