2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide

C22H21N5OS — CID 3552940

IUPAC2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1
InChIInChI=1S/C22H21N5OS/c28-21(24-14-18-7-6-10-23-13-18)17-29-16-19-15-25-27(20-8-2-1-3-9-20)22(19)26-11-4-5-12-26/h1-13,15H,14,16-17H2,(H,24,28)
InChIKeyIRNQRRHGJPIZGE-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.61
Rot. Bonds8

About 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide

2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 3552940) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID3552940
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1
InChIInChI=1S/C22H21N5OS/c28-21(24-14-18-7-6-10-23-13-18)17-29-16-19-15-25-27(20-8-2-1-3-9-20)22(19)26-11-4-5-12-26/h1-13,15H,14,16-17H2,(H,24,28)
InChIKeyIRNQRRHGJPIZGE-UHFFFAOYSA-N
XLogP3.61
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide (CID 3552940) is 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccnc1.
What is the InChIKey of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is IRNQRRHGJPIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-21(24-14-18-7-6-10-23-13-18)17-29-16-19-15-25-27(20-8-2-1-3-9-20)22(19)26-11-4-5-12-26/h1-13,15H,14,16-17H2,(H,24,28).
What are the key properties of 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 403.51 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 3552940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).