N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide

C25H23ClN4OS — CID 52669341

IUPACN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CSCc1ccncc1
InChIInChI=1S/C25H23ClN4OS/c1-29(24(31)18-32-17-19-11-13-27-14-12-19)15-21-16-30(23-5-3-2-4-6-23)28-25(21)20-7-9-22(26)10-8-20/h2-14,16H,15,17-18H2,1H3
InChIKeyADHGVSJIWHZKJN-UHFFFAOYSA-N
MW463.01 g/mol
LogP5.48
Rot. Bonds8

About N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide

N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide (PubChem CID 52669341) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
PubChem CID52669341
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC NameN-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CSCc1ccncc1
InChIInChI=1S/C25H23ClN4OS/c1-29(24(31)18-32-17-19-11-13-27-14-12-19)15-21-16-30(23-5-3-2-4-6-23)28-25(21)20-7-9-22(26)10-8-20/h2-14,16H,15,17-18H2,1H3
InChIKeyADHGVSJIWHZKJN-UHFFFAOYSA-N
XLogP5.48
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.01
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide (CID 52669341) is N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CSCc1ccncc1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide?
The InChIKey is ADHGVSJIWHZKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-29(24(31)18-32-17-19-11-13-27-14-12-19)15-21-16-30(23-5-3-2-4-6-23)28-25(21)20-7-9-22(26)10-8-20/h2-14,16H,15,17-18H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide?
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide has a molecular weight of 463.01 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-2-(pyridin-4-ylmethylsulfanyl)acetamide is sourced from PubChem (CID 52669341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).