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

C21H24ClN3S — CID 10134709

IUPAC3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cc(C)cc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1
InChIInChI=1S/C21H24ClN3S/c1-13(2)25-21(26-18-9-14(3)8-15(4)10-18)19(16(5)24-25)11-17-6-7-23-12-20(17)22/h6-10,12-13H,11H2,1-5H3
InChIKeyHQBXJVUFAGWDFF-UHFFFAOYSA-N
MW385.96 g/mol
LogP6.18
Rot. Bonds5

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

3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 10134709) has the molecular formula C21H24ClN3S and a molecular weight of 385.96 g/mol. Its IUPAC name is 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID10134709
Molecular FormulaC21H24ClN3S
Molecular Weight385.96 g/mol
Exact Mass385.14
IUPAC Name3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cc(C)cc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1
InChIInChI=1S/C21H24ClN3S/c1-13(2)25-21(26-18-9-14(3)8-15(4)10-18)19(16(5)24-25)11-17-6-7-23-12-20(17)22/h6-10,12-13H,11H2,1-5H3
InChIKeyHQBXJVUFAGWDFF-UHFFFAOYSA-N
XLogP6.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.96
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 10134709) is 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is Cc1cc(C)cc(Sc2c(Cc3ccncc3Cl)c(C)nn2C(C)C)c1.
What is the InChIKey of 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is HQBXJVUFAGWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3S/c1-13(2)25-21(26-18-9-14(3)8-15(4)10-18)19(16(5)24-25)11-17-6-7-23-12-20(17)22/h6-10,12-13H,11H2,1-5H3.
What are the key properties of 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine has a molecular weight of 385.96 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10134709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).