5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

C16H13FN2OS — CID 11220316

IUPAC5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2c(-c3ccc(F)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H13FN2OS/c1-21-13-8-4-10(5-9-13)14-15(18-19-16(14)20)11-2-6-12(17)7-3-11/h2-9H,1H3,(H2,18,19,20)
InChIKeyOGEXQSKWOZXQKR-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.90
Rot. Bonds3

About 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one

5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 11220316) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID11220316
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2c(-c3ccc(F)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C16H13FN2OS/c1-21-13-8-4-10(5-9-13)14-15(18-19-16(14)20)11-2-6-12(17)7-3-11/h2-9H,1H3,(H2,18,19,20)
InChIKeyOGEXQSKWOZXQKR-UHFFFAOYSA-N
XLogP3.90
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (CID 11220316) is 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is CSc1ccc(-c2c(-c3ccc(F)cc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is OGEXQSKWOZXQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c1-21-13-8-4-10(5-9-13)14-15(18-19-16(14)20)11-2-6-12(17)7-3-11/h2-9H,1H3,(H2,18,19,20).
What are the key properties of 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 300.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 11220316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).