4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile

C21H19Cl2N3S — CID 10223623

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H19Cl2N3S/c1-13(2)26-21(27-19-10-17(22)9-18(23)11-19)20(14(3)25-26)8-15-4-6-16(12-24)7-5-15/h4-7,9-11,13H,8H2,1-3H3
InChIKeyDCQKJVDZKJRVGC-UHFFFAOYSA-N
MW416.38 g/mol
LogP6.69
Rot. Bonds5

About 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile

4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile (PubChem CID 10223623) has the molecular formula C21H19Cl2N3S and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile
PubChem CID10223623
Molecular FormulaC21H19Cl2N3S
Molecular Weight416.38 g/mol
Exact Mass415.07
IUPAC Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C21H19Cl2N3S/c1-13(2)26-21(27-19-10-17(22)9-18(23)11-19)20(14(3)25-26)8-15-4-6-16(12-24)7-5-15/h4-7,9-11,13H,8H2,1-3H3
InChIKeyDCQKJVDZKJRVGC-UHFFFAOYSA-N
XLogP6.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile (CID 10223623) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile?
The InChIKey is DCQKJVDZKJRVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3S/c1-13(2)26-21(27-19-10-17(22)9-18(23)11-19)20(14(3)25-26)8-15-4-6-16(12-24)7-5-15/h4-7,9-11,13H,8H2,1-3H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile?
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile has a molecular weight of 416.38 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 10223623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).