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

C21H22FN3O3S — CID 2999594

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C21H22FN3O3S/c1-13-7-9-24(10-8-13)19(26)12-28-21(27)18-11-17-14(2)23-25(20(17)29-18)16-5-3-15(22)4-6-16/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyDDDJSEDGKUBWOB-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.95
Rot. Bonds4

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

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2999594) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2999594
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIInChI=1S/C21H22FN3O3S/c1-13-7-9-24(10-8-13)19(26)12-28-21(27)18-11-17-14(2)23-25(20(17)29-18)16-5-3-15(22)4-6-16/h3-6,11,13H,7-10,12H2,1-2H3
InChIKeyDDDJSEDGKUBWOB-UHFFFAOYSA-N
XLogP3.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2999594) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is DDDJSEDGKUBWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13-7-9-24(10-8-13)19(26)12-28-21(27)18-11-17-14(2)23-25(20(17)29-18)16-5-3-15(22)4-6-16/h3-6,11,13H,7-10,12H2,1-2H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2999594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).