(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H22ClN3O3S — CID 2526960

IUPAC(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H22ClN3O3S/c1-14-17-11-18(21(27)28-13-19(26)24-9-3-2-4-10-24)29-20(17)25(23-14)12-15-5-7-16(22)8-6-15/h5-8,11H,2-4,9-10,12-13H2,1H3
InChIKeyNTPUDKJSYRIHKR-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.28
Rot. Bonds5

About (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2526960) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2526960
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N3CCCCC3)cc12
InChIInChI=1S/C21H22ClN3O3S/c1-14-17-11-18(21(27)28-13-19(26)24-9-3-2-4-10-24)29-20(17)25(23-14)12-15-5-7-16(22)8-6-15/h5-8,11H,2-4,9-10,12-13H2,1H3
InChIKeyNTPUDKJSYRIHKR-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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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-pyrrolidin-1-ylethyl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2099748
(2-amino-2-oxoethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2122510
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 29352650
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
2-oxopropyl 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7962986
1-[(4-chlorophenyl)methyl]-3-methyl-N-propan-2-ylthieno[3,2-d]pyrazole-5-carboxamide
CID 27647797
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 8633563
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 7484238

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2526960) is (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N3CCCCC3)cc12.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is NTPUDKJSYRIHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-14-17-11-18(21(27)28-13-19(26)24-9-3-2-4-10-24)29-20(17)25(23-14)12-15-5-7-16(22)8-6-15/h5-8,11H,2-4,9-10,12-13H2,1H3.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 431.95 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2526960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).