5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile

C13H13N3OS — CID 63752008

IUPAC5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOc1ccc(Sc2c(C#N)c(C)nn2C)cc1
InChIInChI=1S/C13H13N3OS/c1-9-12(8-14)13(16(2)15-9)18-11-6-4-10(17-3)5-7-11/h4-7H,1-3H3
InChIKeyFBPVYUXUIYMXNU-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.76
Rot. Bonds3

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

5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63752008) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63752008
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile
SMILESCOc1ccc(Sc2c(C#N)c(C)nn2C)cc1
InChIInChI=1S/C13H13N3OS/c1-9-12(8-14)13(16(2)15-9)18-11-6-4-10(17-3)5-7-11/h4-7H,1-3H3
InChIKeyFBPVYUXUIYMXNU-UHFFFAOYSA-N
XLogP2.76
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile (CID 63752008) is 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile is COc1ccc(Sc2c(C#N)c(C)nn2C)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is FBPVYUXUIYMXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9-12(8-14)13(16(2)15-9)18-11-6-4-10(17-3)5-7-11/h4-7H,1-3H3.
What are the key properties of 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63752008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).