[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C21H21ClN4O4S — CID 30507119

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)cc12
InChIInChI=1S/C21H21ClN4O4S/c1-12-16-10-17(31-20(16)26(24-12)15-4-2-3-14(22)9-15)21(29)30-11-18(27)25-7-5-13(6-8-25)19(23)28/h2-4,9-10,13H,5-8,11H2,1H3,(H2,23,28)
InChIKeyLFLVWRSUDZXUEO-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.93
Rot. Bonds5

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 30507119) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID30507119
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)cc12
InChIInChI=1S/C21H21ClN4O4S/c1-12-16-10-17(31-20(16)26(24-12)15-4-2-3-14(22)9-15)21(29)30-11-18(27)25-7-5-13(6-8-25)19(23)28/h2-4,9-10,13H,5-8,11H2,1H3,(H2,23,28)
InChIKeyLFLVWRSUDZXUEO-UHFFFAOYSA-N
XLogP2.93
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 29242423
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
(2-chloro-6-fluorophenyl)methyl 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 3626411
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 16569443
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 119467604
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 24573312
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
(2-oxo-2-piperidin-1-ylethyl) 1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2526960

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 30507119) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)N3CCC(C(N)=O)CC3)cc12.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LFLVWRSUDZXUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-12-16-10-17(31-20(16)26(24-12)15-4-2-3-14(22)9-15)21(29)30-11-18(27)25-7-5-13(6-8-25)19(23)28/h2-4,9-10,13H,5-8,11H2,1H3,(H2,23,28).
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 460.94 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 30507119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).