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

C40H45ClN6S2 — CID 161072632

IUPAC2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cc(C)cc(Sc2c(Cc3ccccn3)c(C)nn2C(C)C)c1.Cc1nn(C(C)C)c(Sc2cccc(Cl)c2)c1Cc1ccccn1
InChIInChI=1S/C21H25N3S.C19H20ClN3S/c1-14(2)24-21(25-19-11-15(3)10-16(4)12-19)20(17(5)23-24)13-18-8-6-7-9-22-18;1-13(2)23-19(24-17-9-6-7-15(20)11-17)18(14(3)22-23)12-16-8-4-5-10-21-16/h6-12,14H,13H2,1-5H3;4-11,13H,12H2,1-3H3
InChIKeyUEVZEAASAJBLDQ-UHFFFAOYSA-N
MW709.43 g/mol
LogP11.09
Rot. Bonds10

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

2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (PubChem CID 161072632) has the molecular formula C40H45ClN6S2 and a molecular weight of 709.43 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
PubChem CID161072632
Molecular FormulaC40H45ClN6S2
Molecular Weight709.43 g/mol
Exact Mass708.28
IUPAC Name2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine
SMILESCc1cc(C)cc(Sc2c(Cc3ccccn3)c(C)nn2C(C)C)c1.Cc1nn(C(C)C)c(Sc2cccc(Cl)c2)c1Cc1ccccn1
InChIInChI=1S/C21H25N3S.C19H20ClN3S/c1-14(2)24-21(25-19-11-15(3)10-16(4)12-19)20(17(5)23-24)13-18-8-6-7-9-22-18;1-13(2)23-19(24-17-9-6-7-15(20)11-17)18(14(3)22-23)12-16-8-4-5-10-21-16/h6-12,14H,13H2,1-5H3;4-11,13H,12H2,1-3H3
InChIKeyUEVZEAASAJBLDQ-UHFFFAOYSA-N
XLogP11.09
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.43
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 9908511
2-[[5-(3,5-Dimethylphenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 9968355
3-Chloro-4-[[5-(3,5-dimethylphenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10134709
4-[[5-(3,5-Dichlorophenyl)sulfanyl-1-ethyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10156488
3-Chloro-4-[[1-isopropyl-3-methyl-5-(m-tolylsulfanyl)pyrazol-4-yl]methyl]pyridine
CID 10177263
4-[[5-(3,5-Dichlorophenyl)sulfanyl-3-methyl-1-phenyl-pyrazol-4-yl]methyl]pyridine
CID 10180818
2-[[5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10200505
3-[[5-(3,5-Dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10293896
3-Chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10296086
2-Chloro-4-[[5-(3,5-dichlorophenyl)sulfanyl-1-isopropyl-3-methyl-pyrazol-4-yl]methyl]pyridine
CID 10296087
4-[[5-(3,5-Dichloro-phenylsulfanyl)-1-isopropyl-3-methyl-1H-pyrazol-4-yl]-fluoro-methyl]-pyridine
CID 10295003
2-Chloro-3-methylpyridine;3-(difluoromethyl)-1,4-dimethylpyrazole;4-(difluoromethyl)-2,5-dimethyl-1,3-thiazole;2-(difluoromethyl)-3-methylpyridine;1-methyl-2-(trifluoromethyl)benzene
CID 160062645

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine (CID 161072632) is 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is Cc1cc(C)cc(Sc2c(Cc3ccccn3)c(C)nn2C(C)C)c1.Cc1nn(C(C)C)c(Sc2cccc(Cl)c2)c1Cc1ccccn1.
What is the InChIKey of 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
The InChIKey is UEVZEAASAJBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S.C19H20ClN3S/c1-14(2)24-21(25-19-11-15(3)10-16(4)12-19)20(17(5)23-24)13-18-8-6-7-9-22-18;1-13(2)23-19(24-17-9-6-7-15(20)11-17)18(14(3)22-23)12-16-8-4-5-10-21-16/h6-12,14H,13H2,1-5H3;4-11,13H,12H2,1-3H3.
What are the key properties of 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine?
2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine has a molecular weight of 709.43 g/mol, XLogP of 11.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine;2-[[5-(3,5-dimethylphenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 161072632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).