1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile

C17H12FN3OS — CID 10687510

IUPAC1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
SMILESCS(=O)c1ccc(-c2cc(C#N)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FN3OS/c1-23(22)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3
InChIKeyMDYRNALVHHWDBA-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.29
Rot. Bonds3

About 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile

1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile (PubChem CID 10687510) has the molecular formula C17H12FN3OS and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
PubChem CID10687510
Molecular FormulaC17H12FN3OS
Molecular Weight325.37 g/mol
Exact Mass325.07
IUPAC Name1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
SMILESCS(=O)c1ccc(-c2cc(C#N)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12FN3OS/c1-23(22)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3
InChIKeyMDYRNALVHHWDBA-UHFFFAOYSA-N
XLogP3.29
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile (CID 10687510) is 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile is CS(=O)c1ccc(-c2cc(C#N)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
The InChIKey is MDYRNALVHHWDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3OS/c1-23(22)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3.
What are the key properties of 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile?
1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10687510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).