5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole

C15H17FN2S — CID 59281255

IUPAC5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole
SMILESCc1cc(-c2ccc(F)cc2)n(C2CCSCC2)n1
InChIInChI=1S/C15H17FN2S/c1-11-10-15(12-2-4-13(16)5-3-12)18(17-11)14-6-8-19-9-7-14/h2-5,10,14H,6-9H2,1H3
InChIKeyQRNSXQHVFQGYHD-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.07
Rot. Bonds2

About 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole

5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole (PubChem CID 59281255) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole
PubChem CID59281255
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole
SMILESCc1cc(-c2ccc(F)cc2)n(C2CCSCC2)n1
InChIInChI=1S/C15H17FN2S/c1-11-10-15(12-2-4-13(16)5-3-12)18(17-11)14-6-8-19-9-7-14/h2-5,10,14H,6-9H2,1H3
InChIKeyQRNSXQHVFQGYHD-UHFFFAOYSA-N
XLogP4.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole (CID 59281255) is 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole is Cc1cc(-c2ccc(F)cc2)n(C2CCSCC2)n1.
What is the InChIKey of 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole?
The InChIKey is QRNSXQHVFQGYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-11-10-15(12-2-4-13(16)5-3-12)18(17-11)14-6-8-19-9-7-14/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole?
5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole has a molecular weight of 276.38 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-methyl-1-(thian-4-yl)pyrazole is sourced from PubChem (CID 59281255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).