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

C19H19Cl2N3S — CID 10200505

IUPAC2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccn1
InChIInChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-16-6-4-5-7-22-16/h4-10,12H,11H2,1-3H3
InChIKeyCJSUPRFAHXVIAW-UHFFFAOYSA-N
MW392.36 g/mol
LogP6.22
Rot. Bonds5

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

2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 10200505) has the molecular formula C19H19Cl2N3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID10200505
Molecular FormulaC19H19Cl2N3S
Molecular Weight392.36 g/mol
Exact Mass391.07
IUPAC Name2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccn1
InChIInChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-16-6-4-5-7-22-16/h4-10,12H,11H2,1-3H3
InChIKeyCJSUPRFAHXVIAW-UHFFFAOYSA-N
XLogP6.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 10200505) is 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccn1.
What is the InChIKey of 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is CJSUPRFAHXVIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-14(20)8-15(21)10-17)18(13(3)23-24)11-16-6-4-5-7-22-16/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine has a molecular weight of 392.36 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10200505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).