[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

C27H28N4O3S — CID 29352650

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)sc32)cc1
InChIInChI=1S/C27H28N4O3S/c1-19-8-10-21(11-9-19)17-31-26-23(20(2)28-31)16-24(35-26)27(33)34-18-25(32)30-14-12-29(13-15-30)22-6-4-3-5-7-22/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyJUEJKBUBELKSLU-UHFFFAOYSA-N
MW488.61 g/mol
LogP4.27
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 29352650) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
PubChem CID29352650
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)sc32)cc1
InChIInChI=1S/C27H28N4O3S/c1-19-8-10-21(11-9-19)17-31-26-23(20(2)28-31)16-24(35-26)27(33)34-18-25(32)30-14-12-29(13-15-30)22-6-4-3-5-7-22/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyJUEJKBUBELKSLU-UHFFFAOYSA-N
XLogP4.27
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484259
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
(2-oxo-2-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
[2-(cyclopropylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962993
[2-(butan-2-ylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 18078979
[2-(methylcarbamoylamino)-2-oxoethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484187
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633563
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[2-(2-methylanilino)-2-oxoethyl] 1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2108980

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate (CID 29352650) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(=O)N4CCN(c5ccccc5)CC4)sc32)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JUEJKBUBELKSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-19-8-10-21(11-9-19)17-31-26-23(20(2)28-31)16-24(35-26)27(33)34-18-25(32)30-14-12-29(13-15-30)22-6-4-3-5-7-22/h3-11,16H,12-15,17-18H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.27, 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-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 29352650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).