2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one

C18H15FN4OS — CID 138482805

IUPAC2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one
SMILESO=c1cc(CSCc2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15FN4OS/c19-13-7-5-12(6-8-13)10-25-11-14-9-17(24)23(22-14)18-20-15-3-1-2-4-16(15)21-18/h1-9,22H,10-11H2,(H,20,21)
InChIKeySWKWAAGUGQIQHO-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.61
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one (PubChem CID 138482805) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one
PubChem CID138482805
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one
SMILESO=c1cc(CSCc2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C18H15FN4OS/c19-13-7-5-12(6-8-13)10-25-11-14-9-17(24)23(22-14)18-20-15-3-1-2-4-16(15)21-18/h1-9,22H,10-11H2,(H,20,21)
InChIKeySWKWAAGUGQIQHO-UHFFFAOYSA-N
XLogP3.61
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one (CID 138482805) is 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one is O=c1cc(CSCc2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one?
The InChIKey is SWKWAAGUGQIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c19-13-7-5-12(6-8-13)10-25-11-14-9-17(24)23(22-14)18-20-15-3-1-2-4-16(15)21-18/h1-9,22H,10-11H2,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one has a molecular weight of 354.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-[(4-fluorophenyl)methylsulfanylmethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 138482805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).