3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile

C12H10ClN3S — CID 621914

IUPAC3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C12H10ClN3S/c1-16-12(17-2)10(7-14)11(15-16)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyBFONCHDDZTVCSG-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.33
Rot. Bonds2

About 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile

3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile (PubChem CID 621914) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile
PubChem CID621914
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile
SMILESCSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C12H10ClN3S/c1-16-12(17-2)10(7-14)11(15-16)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKeyBFONCHDDZTVCSG-UHFFFAOYSA-N
XLogP3.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile (CID 621914) is 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile is CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile?
The InChIKey is BFONCHDDZTVCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-16-12(17-2)10(7-14)11(15-16)8-3-5-9(13)6-4-8/h3-6H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile?
3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile has a molecular weight of 263.75 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-5-methylsulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 621914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).