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

C19H19Cl2N3S2 — CID 10180689

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1CSc1ccncc1
InChIInChI=1S/C19H19Cl2N3S2/c1-12(2)24-19(26-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-25-16-4-6-22-7-5-16/h4-10,12H,11H2,1-3H3
InChIKeyQKBTVDWERRHCQF-UHFFFAOYSA-N
MW424.42 g/mol
LogP6.92
Rot. Bonds6

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

4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine (PubChem CID 10180689) has the molecular formula C19H19Cl2N3S2 and a molecular weight of 424.42 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine
PubChem CID10180689
Molecular FormulaC19H19Cl2N3S2
Molecular Weight424.42 g/mol
Exact Mass423.04
IUPAC Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1CSc1ccncc1
InChIInChI=1S/C19H19Cl2N3S2/c1-12(2)24-19(26-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-25-16-4-6-22-7-5-16/h4-10,12H,11H2,1-3H3
InChIKeyQKBTVDWERRHCQF-UHFFFAOYSA-N
XLogP6.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]methylsulfanyl]pyridine?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine (CID 10180689) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1CSc1ccncc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine?
The InChIKey is QKBTVDWERRHCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S2/c1-12(2)24-19(26-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-25-16-4-6-22-7-5-16/h4-10,12H,11H2,1-3H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine?
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methylsulfanyl]pyridine has a molecular weight of 424.42 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]methylsulfanyl]pyridine is sourced from PubChem (CID 10180689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).