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

C19H19Cl2N3S — CID 10293896

IUPAC3-[[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)c1Cc1cccnc1
InChIInChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-15(20)8-16(21)10-17)18(13(3)23-24)7-14-5-4-6-22-11-14/h4-6,8-12H,7H2,1-3H3
InChIKeyAGUSHARPIQFZFJ-UHFFFAOYSA-N
MW392.36 g/mol
LogP6.22
Rot. Bonds5

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

3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 10293896) has the molecular formula C19H19Cl2N3S and a molecular weight of 392.36 g/mol. Its IUPAC name is 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID10293896
Molecular FormulaC19H19Cl2N3S
Molecular Weight392.36 g/mol
Exact Mass391.07
IUPAC Name3-[[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)c1Cc1cccnc1
InChIInChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-15(20)8-16(21)10-17)18(13(3)23-24)7-14-5-4-6-22-11-14/h4-6,8-12H,7H2,1-3H3
InChIKeyAGUSHARPIQFZFJ-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 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 10293896) is 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 3-[[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)c1Cc1cccnc1.
What is the InChIKey of 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is AGUSHARPIQFZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3S/c1-12(2)24-19(25-17-9-15(20)8-16(21)10-17)18(13(3)23-24)7-14-5-4-6-22-11-14/h4-6,8-12H,7H2,1-3H3.
What are the key properties of 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
3-[[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 3-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10293896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).