(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

C20H17N3O3S — CID 99983761

IUPAC(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@]2(CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)c2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-18(16-11-15(21-22-16)17-7-3-10-27-17)23-9-4-8-20(12-23)14-6-2-1-5-13(14)19(25)26-20/h1-3,5-7,10-11H,4,8-9,12H2,(H,21,22)/t20-/m0/s1
InChIKeyPZOHVWWUYOLGBS-FQEVSTJZSA-N
MW379.44 g/mol
LogP3.44
Rot. Bonds2

About (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one

(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 99983761) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID99983761
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1O[C@]2(CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)c2ccccc21
InChIInChI=1S/C20H17N3O3S/c24-18(16-11-15(21-22-16)17-7-3-10-27-17)23-9-4-8-20(12-23)14-6-2-1-5-13(14)19(25)26-20/h1-3,5-7,10-11H,4,8-9,12H2,(H,21,22)/t20-/m0/s1
InChIKeyPZOHVWWUYOLGBS-FQEVSTJZSA-N
XLogP3.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 99983761) is (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1O[C@]2(CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is PZOHVWWUYOLGBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-18(16-11-15(21-22-16)17-7-3-10-27-17)23-9-4-8-20(12-23)14-6-2-1-5-13(14)19(25)26-20/h1-3,5-7,10-11H,4,8-9,12H2,(H,21,22)/t20-/m0/s1.
What are the key properties of (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one?
(3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 379.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 99983761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).