2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone

C21H24N4OS — CID 4259938

IUPAC2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCCCC1
InChIInChI=1S/C21H24N4OS/c26-20(23-11-5-2-6-12-23)17-27-16-18-15-22-25(19-9-3-1-4-10-19)21(18)24-13-7-8-14-24/h1,3-4,7-10,13-15H,2,5-6,11-12,16-17H2
InChIKeyPCYPUWMBFMGVPC-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.91
Rot. Bonds6

About 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone (PubChem CID 4259938) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
PubChem CID4259938
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCCCC1
InChIInChI=1S/C21H24N4OS/c26-20(23-11-5-2-6-12-23)17-27-16-18-15-22-25(19-9-3-1-4-10-19)21(18)24-13-7-8-14-24/h1,3-4,7-10,13-15H,2,5-6,11-12,16-17H2
InChIKeyPCYPUWMBFMGVPC-UHFFFAOYSA-N
XLogP3.91
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone (CID 4259938) is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)N1CCCCC1.
What is the InChIKey of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is PCYPUWMBFMGVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c26-20(23-11-5-2-6-12-23)17-27-16-18-15-22-25(19-9-3-1-4-10-19)21(18)24-13-7-8-14-24/h1,3-4,7-10,13-15H,2,5-6,11-12,16-17H2.
What are the key properties of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone?
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 380.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 4259938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).