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

C16H14N2OS — CID 53323342

IUPAC5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(-c3ccccc3)cc2)[nH][nH]1
InChIInChI=1S/C16H14N2OS/c19-16-10-14(17-18-16)11-20-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-10H,11H2,(H2,17,18,19)
InChIKeyYKVMRDOXHAJKCW-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.66
Rot. Bonds4

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

5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (PubChem CID 53323342) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
PubChem CID53323342
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CSc2ccc(-c3ccccc3)cc2)[nH][nH]1
InChIInChI=1S/C16H14N2OS/c19-16-10-14(17-18-16)11-20-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-10H,11H2,(H2,17,18,19)
InChIKeyYKVMRDOXHAJKCW-UHFFFAOYSA-N
XLogP3.66
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one (CID 53323342) is 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is O=c1cc(CSc2ccc(-c3ccccc3)cc2)[nH][nH]1.
What is the InChIKey of 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YKVMRDOXHAJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c19-16-10-14(17-18-16)11-20-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h1-10H,11H2,(H2,17,18,19).
What are the key properties of 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one?
5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 282.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylphenyl)sulfanylmethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 53323342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).