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

C23H21ClN4OS — CID 4259939

IUPACN-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4OS/c24-20-8-6-7-18(13-20)14-25-22(29)17-30-16-19-15-26-28(21-9-2-1-3-10-21)23(19)27-11-4-5-12-27/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyBIAAIZOKYNLQCE-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.87
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (PubChem CID 4259939) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
PubChem CID4259939
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
SMILESO=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN4OS/c24-20-8-6-7-18(13-20)14-25-22(29)17-30-16-19-15-26-28(21-9-2-1-3-10-21)23(19)27-11-4-5-12-27/h1-13,15H,14,16-17H2,(H,25,29)
InChIKeyBIAAIZOKYNLQCE-UHFFFAOYSA-N
XLogP4.87
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide (CID 4259939) is N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
The InChIKey is BIAAIZOKYNLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c24-20-8-6-7-18(13-20)14-25-22(29)17-30-16-19-15-26-28(21-9-2-1-3-10-21)23(19)27-11-4-5-12-27/h1-13,15H,14,16-17H2,(H,25,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide?
N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide has a molecular weight of 436.97 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 4259939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).