5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

C10H9FN2OS — CID 53318039

IUPAC5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(F)cc2)[nH][nH]1
InChIInChI=1S/C10H9FN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyNMEDVRRXLBYJEW-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.13
Rot. Bonds3

About 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one

5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53318039) has the molecular formula C10H9FN2OS and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53318039
Molecular FormulaC10H9FN2OS
Molecular Weight224.26 g/mol
Exact Mass224.04
IUPAC Name5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(F)cc2)[nH][nH]1
InChIInChI=1S/C10H9FN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14)
InChIKeyNMEDVRRXLBYJEW-UHFFFAOYSA-N
XLogP2.13
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53318039) is 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccc(F)cc2)[nH][nH]1.
What is the InChIKey of 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is NMEDVRRXLBYJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2OS/c11-7-1-3-9(4-2-7)15-6-8-5-10(14)13-12-8/h1-5H,6H2,(H2,12,13,14).
What are the key properties of 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 224.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).