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

C16H13FN2OS — CID 11392419

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2[nH][nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN2OS/c1-21-13-8-4-11(5-9-13)15-14(16(20)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyFULUJUDGJLBAQX-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.90
Rot. Bonds3

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

4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 11392419) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID11392419
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one
SMILESCSc1ccc(-c2[nH][nH]c(=O)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H13FN2OS/c1-21-13-8-4-11(5-9-13)15-14(16(20)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20)
InChIKeyFULUJUDGJLBAQX-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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Related Compounds

2-fluoro-N'-(3-phenylsulfanylpropanoyl)benzohydrazide
CID 9402867
2-fluoro-N'-[3-(4-methylphenyl)sulfanylpropanoyl]benzohydrazide
CID 9533574
4-Methylsulfanylbenzohydrazide
CID 265435
1,2-dihydro-4-((4-(methylthio)phenyl)methyl)-5-(trifluoromethyl)-3H-pyrazol-3-one
CID 9860728
1-methyl-4-[(4-methylthiophenyl)methyl]-3-(trifluoromethyl)-2H-pyrazol-5-one
CID 10518446
4-[4-(Ethylthio)benzyl]-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10638080
4-[(4-Methylsulfinylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10756878
1,2-dihydro-4-[[4-methylthiophenyl]methyl]-5-methyl-3H-pyrazol-3-one
CID 44350983
2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazol-5-one
CID 10518445
4-[(4-Methylsulfonylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10519715
4-[(4-Butylsulfanylphenyl)methyl]-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 10544391
5-(Trifluoromethyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
CID 10736048

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one (CID 11392419) is 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is CSc1ccc(-c2[nH][nH]c(=O)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is FULUJUDGJLBAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c1-21-13-8-4-11(5-9-13)15-14(16(20)19-18-15)10-2-6-12(17)7-3-10/h2-9H,1H3,(H2,18,19,20).
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one?
4-(4-fluorophenyl)-5-(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 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 11392419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).