methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

C20H21N3O4S2 — CID 45489020

IUPACmethyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCC(c2[nH]ncc2-c2ccccc2)C1
InChIInChI=1S/C20H21N3O4S2/c1-27-20(24)19-17(9-11-28-19)29(25,26)23-10-5-8-15(13-23)18-16(12-21-22-18)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,15H,5,8,10,13H2,1H3,(H,21,22)
InChIKeyCTIVVQXJCPHESZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.49
Rot. Bonds5

About methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate

methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (PubChem CID 45489020) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
PubChem CID45489020
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Namemethyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CCCC(c2[nH]ncc2-c2ccccc2)C1
InChIInChI=1S/C20H21N3O4S2/c1-27-20(24)19-17(9-11-28-19)29(25,26)23-10-5-8-15(13-23)18-16(12-21-22-18)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,15H,5,8,10,13H2,1H3,(H,21,22)
InChIKeyCTIVVQXJCPHESZ-UHFFFAOYSA-N
XLogP3.49
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate (CID 45489020) is methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CCCC(c2[nH]ncc2-c2ccccc2)C1.
What is the InChIKey of methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
The InChIKey is CTIVVQXJCPHESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-27-20(24)19-17(9-11-28-19)29(25,26)23-10-5-8-15(13-23)18-16(12-21-22-18)14-6-3-2-4-7-14/h2-4,6-7,9,11-12,15H,5,8,10,13H2,1H3,(H,21,22).
What are the key properties of methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate?
methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 45489020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).