N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

C24H24N4OS — CID 22511709

IUPACN-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1
InChIInChI=1S/C24H24N4OS/c29-23(25-17-20-9-3-1-4-10-20)13-16-30-19-21-18-26-28(22-11-5-2-6-12-22)24(21)27-14-7-8-15-27/h1-12,14-15,18H,13,16-17,19H2,(H,25,29)
InChIKeyCPRPFCXLZZMGNX-UHFFFAOYSA-N
MW416.55 g/mol
LogP4.60
Rot. Bonds9

About N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (PubChem CID 22511709) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
PubChem CID22511709
Molecular FormulaC24H24N4OS
Molecular Weight416.55 g/mol
Exact Mass416.17
IUPAC NameN-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1
InChIInChI=1S/C24H24N4OS/c29-23(25-17-20-9-3-1-4-10-20)13-16-30-19-21-18-26-28(22-11-5-2-6-12-22)24(21)27-14-7-8-15-27/h1-12,14-15,18H,13,16-17,19H2,(H,25,29)
InChIKeyCPRPFCXLZZMGNX-UHFFFAOYSA-N
XLogP4.60
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (CID 22511709) is N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is CPRPFCXLZZMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS/c29-23(25-17-20-9-3-1-4-10-20)13-16-30-19-21-18-26-28(22-11-5-2-6-12-22)24(21)27-14-7-8-15-27/h1-12,14-15,18H,13,16-17,19H2,(H,25,29).
What are the key properties of N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 416.55 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 22511709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).