5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole

C16H12ClFN2S — CID 67648315

IUPAC5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(Cl)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12ClFN2S/c1-21-13-8-4-11(5-9-13)15-14(16(17)20-19-15)10-2-6-12(18)7-3-10/h2-9H,1H3,(H,19,20)
InChIKeyXZLQWIRSZUOPNI-UHFFFAOYSA-N
MW318.80 g/mol
LogP5.26
Rot. Bonds3

About 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole

5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole (PubChem CID 67648315) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole
PubChem CID67648315
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole
SMILESCSc1ccc(-c2n[nH]c(Cl)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H12ClFN2S/c1-21-13-8-4-11(5-9-13)15-14(16(17)20-19-15)10-2-6-12(18)7-3-10/h2-9H,1H3,(H,19,20)
InChIKeyXZLQWIRSZUOPNI-UHFFFAOYSA-N
XLogP5.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.80
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The IUPAC name of 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole (CID 67648315) is 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole.
What is the SMILES notation for 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The canonical SMILES for 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole is CSc1ccc(-c2n[nH]c(Cl)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole?
The InChIKey is XZLQWIRSZUOPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c1-21-13-8-4-11(5-9-13)15-14(16(17)20-19-15)10-2-6-12(18)7-3-10/h2-9H,1H3,(H,19,20).
What are the key properties of 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole?
5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole has a molecular weight of 318.80 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)-1H-pyrazole is sourced from PubChem (CID 67648315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).