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

C19H18Cl3N3S — CID 10296087

IUPAC2-chloro-4-[[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)c1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H18Cl3N3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)6-13-4-5-23-18(22)7-13/h4-5,7-11H,6H2,1-3H3
InChIKeyJJMVIAVHVDAOQL-UHFFFAOYSA-N
MW426.80 g/mol
LogP6.87
Rot. Bonds5

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

2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 10296087) has the molecular formula C19H18Cl3N3S and a molecular weight of 426.80 g/mol. Its IUPAC name is 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID10296087
Molecular FormulaC19H18Cl3N3S
Molecular Weight426.80 g/mol
Exact Mass425.03
IUPAC Name2-chloro-4-[[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)c1Cc1ccnc(Cl)c1
InChIInChI=1S/C19H18Cl3N3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)6-13-4-5-23-18(22)7-13/h4-5,7-11H,6H2,1-3H3
InChIKeyJJMVIAVHVDAOQL-UHFFFAOYSA-N
XLogP6.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.80
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 10296087) is 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-4-[[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)c1Cc1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is JJMVIAVHVDAOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3N3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)6-13-4-5-23-18(22)7-13/h4-5,7-11H,6H2,1-3H3.
What are the key properties of 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine has a molecular weight of 426.80 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10296087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).