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

C24H23FN4OS — CID 6625549

IUPACN-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(F)cc1
InChIInChI=1S/C24H23FN4OS/c25-21-10-8-19(9-11-21)16-26-23(30)12-15-31-18-20-17-27-29(22-6-2-1-3-7-22)24(20)28-13-4-5-14-28/h1-11,13-14,17H,12,15-16,18H2,(H,26,30)
InChIKeyLDZAJMNSKLCNJI-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.74
Rot. Bonds9

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

N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (PubChem CID 6625549) has the molecular formula C24H23FN4OS and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
PubChem CID6625549
Molecular FormulaC24H23FN4OS
Molecular Weight434.54 g/mol
Exact Mass434.16
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(F)cc1
InChIInChI=1S/C24H23FN4OS/c25-21-10-8-19(9-11-21)16-26-23(30)12-15-31-18-20-17-27-29(22-6-2-1-3-7-22)24(20)28-13-4-5-14-28/h1-11,13-14,17H,12,15-16,18H2,(H,26,30)
InChIKeyLDZAJMNSKLCNJI-UHFFFAOYSA-N
XLogP4.74
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.74
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-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (CID 6625549) is N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is LDZAJMNSKLCNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4OS/c25-21-10-8-19(9-11-21)16-26-23(30)12-15-31-18-20-17-27-29(22-6-2-1-3-7-22)24(20)28-13-4-5-14-28/h1-11,13-14,17H,12,15-16,18H2,(H,26,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 6625549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).