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

C21H24ClN3O2S — CID 4834603

IUPAC2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCC3CCCCN3C)cc12
InChIInChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3
InChIKeyIVNSCENAXLPIGE-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.08
Rot. Bonds5

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

2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 4834603) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID4834603
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCC3CCCCN3C)cc12
InChIInChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3
InChIKeyIVNSCENAXLPIGE-UHFFFAOYSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 4834603) is 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCCC3CCCCN3C)cc12.
What is the InChIKey of 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is IVNSCENAXLPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-14-18-13-19(21(26)27-12-10-16-5-3-4-11-24(16)2)28-20(18)25(23-14)17-8-6-15(22)7-9-17/h6-9,13,16H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 417.96 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-2-yl)ethyl 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 4834603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).