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

C20H22ClN3S — CID 10177263

IUPAC3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cccc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1
InChIInChI=1S/C20H22ClN3S/c1-13(2)24-20(25-17-7-5-6-14(3)10-17)18(15(4)23-24)11-16-8-9-22-12-19(16)21/h5-10,12-13H,11H2,1-4H3
InChIKeyJPVDHVQXTLFVFZ-UHFFFAOYSA-N
MW371.94 g/mol
LogP5.87
Rot. Bonds5

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

3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 10177263) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID10177263
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC Name3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cccc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1
InChIInChI=1S/C20H22ClN3S/c1-13(2)24-20(25-17-7-5-6-14(3)10-17)18(15(4)23-24)11-16-8-9-22-12-19(16)21/h5-10,12-13H,11H2,1-4H3
InChIKeyJPVDHVQXTLFVFZ-UHFFFAOYSA-N
XLogP5.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 10177263) is 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is Cc1cccc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1.
What is the InChIKey of 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is JPVDHVQXTLFVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S/c1-13(2)24-20(25-17-7-5-6-14(3)10-17)18(15(4)23-24)11-16-8-9-22-12-19(16)21/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine has a molecular weight of 371.94 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[3-methyl-5-(3-methylphenyl)sulfanyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10177263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).