4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one

C28H20ClN3OS — CID 11248661

IUPAC4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2cccnc2SCC12C(c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C28H20ClN3OS/c29-21-15-13-19(14-16-21)24-25(20-8-3-1-4-9-20)31-32(22-10-5-2-6-11-22)28(24)18-34-27-23(26(28)33)12-7-17-30-27/h1-17,24H,18H2
InChIKeyZYIYCURVQFJESM-UHFFFAOYSA-N
MW482.01 g/mol
LogP6.47
Rot. Bonds3

About 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one

4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one (PubChem CID 11248661) has the molecular formula C28H20ClN3OS and a molecular weight of 482.01 g/mol. Its IUPAC name is 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one.

Molecular Properties

Compound Name4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one
PubChem CID11248661
Molecular FormulaC28H20ClN3OS
Molecular Weight482.01 g/mol
Exact Mass481.10
IUPAC Name4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one
SMILESO=C1c2cccnc2SCC12C(c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1
InChIInChI=1S/C28H20ClN3OS/c29-21-15-13-19(14-16-21)24-25(20-8-3-1-4-9-20)31-32(22-10-5-2-6-11-22)28(24)18-34-27-23(26(28)33)12-7-17-30-27/h1-17,24H,18H2
InChIKeyZYIYCURVQFJESM-UHFFFAOYSA-N
XLogP6.47
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one?
The IUPAC name of 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one (CID 11248661) is 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one.
What is the SMILES notation for 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one?
The canonical SMILES for 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one is O=C1c2cccnc2SCC12C(c1ccc(Cl)cc1)C(c1ccccc1)=NN2c1ccccc1.
What is the InChIKey of 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one?
The InChIKey is ZYIYCURVQFJESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN3OS/c29-21-15-13-19(14-16-21)24-25(20-8-3-1-4-9-20)31-32(22-10-5-2-6-11-22)28(24)18-34-27-23(26(28)33)12-7-17-30-27/h1-17,24H,18H2.
What are the key properties of 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one?
4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one has a molecular weight of 482.01 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-chlorophenyl)-1',3'-diphenylspiro[2H-thiopyrano[2,3-b]pyridine-3,5'-4H-pyrazole]-4-one is sourced from PubChem (CID 11248661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).