5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile

C14H15N3S — CID 63751661

IUPAC5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Sc2c(C#N)c(C)nn2C)c(C)c1
InChIInChI=1S/C14H15N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,1-4H3
InChIKeyNROPWYZJWCPNCH-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.37
Rot. Bonds2

About 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile

5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63751661) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63751661
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1ccc(Sc2c(C#N)c(C)nn2C)c(C)c1
InChIInChI=1S/C14H15N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,1-4H3
InChIKeyNROPWYZJWCPNCH-UHFFFAOYSA-N
XLogP3.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile (CID 63751661) is 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile is Cc1ccc(Sc2c(C#N)c(C)nn2C)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is NROPWYZJWCPNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-5-6-13(10(2)7-9)18-14-12(8-15)11(3)16-17(14)4/h5-7H,1-4H3.
What are the key properties of 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 257.36 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63751661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).