4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole

C22H16ClFN2S — CID 70249192

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2S/c1-15-2-4-16(5-3-15)22-21(27-20-12-6-17(23)7-13-20)14-26(25-22)19-10-8-18(24)9-11-19/h2-14H,1H3
InChIKeySAFLCVIXLVDDHK-UHFFFAOYSA-N
MW394.90 g/mol
LogP6.79
Rot. Bonds4

About 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole

4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole (PubChem CID 70249192) has the molecular formula C22H16ClFN2S and a molecular weight of 394.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole
PubChem CID70249192
Molecular FormulaC22H16ClFN2S
Molecular Weight394.90 g/mol
Exact Mass394.07
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClFN2S/c1-15-2-4-16(5-3-15)22-21(27-20-12-6-17(23)7-13-20)14-26(25-22)19-10-8-18(24)9-11-19/h2-14H,1H3
InChIKeySAFLCVIXLVDDHK-UHFFFAOYSA-N
XLogP6.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole (CID 70249192) is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole is Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole?
The InChIKey is SAFLCVIXLVDDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2S/c1-15-2-4-16(5-3-15)22-21(27-20-12-6-17(23)7-13-20)14-26(25-22)19-10-8-18(24)9-11-19/h2-14H,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole?
4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole has a molecular weight of 394.90 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole is sourced from PubChem (CID 70249192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).