1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

C17H17Cl3N4S — CID 47030464

IUPAC1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)n1
InChIInChI=1S/C17H17Cl3N4S/c1-10-9-25-16(22-10)7-21-6-14-11(2)23-24(17(14)20)8-12-3-4-13(18)5-15(12)19/h3-5,9,21H,6-8H2,1-2H3
InChIKeyZDRFOGUBWKKPRS-UHFFFAOYSA-N
MW415.78 g/mol
LogP5.25
Rot. Bonds6

About 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine

1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 47030464) has the molecular formula C17H17Cl3N4S and a molecular weight of 415.78 g/mol. Its IUPAC name is 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID47030464
Molecular FormulaC17H17Cl3N4S
Molecular Weight415.78 g/mol
Exact Mass414.02
IUPAC Name1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1csc(CNCc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)n1
InChIInChI=1S/C17H17Cl3N4S/c1-10-9-25-16(22-10)7-21-6-14-11(2)23-24(17(14)20)8-12-3-4-13(18)5-15(12)19/h3-5,9,21H,6-8H2,1-2H3
InChIKeyZDRFOGUBWKKPRS-UHFFFAOYSA-N
XLogP5.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
CID 166200282
1-(4-chloro-2-methylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104853912
N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 86974953
1-(4-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 60759989
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
2-(4-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 78992597
[2-[[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626641
2-(2,4-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 30054388
1-(2,4-dichlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 112705196
1-(2,4-dichlorophenoxy)-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 61043126
1-(2-chloro-6-methylsulfonylphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 83170912
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 4844401

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine (CID 47030464) is 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1csc(CNCc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2Cl)n1.
What is the InChIKey of 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is ZDRFOGUBWKKPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4S/c1-10-9-25-16(22-10)7-21-6-14-11(2)23-24(17(14)20)8-12-3-4-13(18)5-15(12)19/h3-5,9,21H,6-8H2,1-2H3.
What are the key properties of 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine?
1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 415.78 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 47030464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).