2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

C13H23ClN4S2 — CID 114659518

IUPAC2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCC1SCCSC1C(N)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H23ClN4S2/c1-9-13(20-7-6-19-9)11(15)12-10(14)8-16-18(12)5-4-17(2)3/h8-9,11,13H,4-7,15H2,1-3H3
InChIKeyMDGVCXKPCQUPTJ-UHFFFAOYSA-N
MW334.94 g/mol
LogP2.34
Rot. Bonds5

About 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine

2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (PubChem CID 114659518) has the molecular formula C13H23ClN4S2 and a molecular weight of 334.94 g/mol. Its IUPAC name is 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
PubChem CID114659518
Molecular FormulaC13H23ClN4S2
Molecular Weight334.94 g/mol
Exact Mass334.11
IUPAC Name2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
SMILESCC1SCCSC1C(N)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H23ClN4S2/c1-9-13(20-7-6-19-9)11(15)12-10(14)8-16-18(12)5-4-17(2)3/h8-9,11,13H,4-7,15H2,1-3H3
InChIKeyMDGVCXKPCQUPTJ-UHFFFAOYSA-N
XLogP2.34
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.94
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[amino-(2-methylcyclopentyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107190913
2-[5-[amino-(2,2-dimethylcyclopentyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 107190917
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethanamine
CID 103517108
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,3-dimethylbutan-1-amine
CID 105039130
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol
CID 114645201
2-[4-chloro-5-[methylamino-(2-methylcyclopropyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114655901
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 114659571
2-[4-chloro-5-[1,4-dithian-2-yl(ethylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114658049
2-[5-[amino-(2,6-dichlorophenyl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 105038998
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 114656616
6-bicyclo[3.1.0]hexanyl-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanol
CID 115834227
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(thiolan-3-yl)methanol
CID 105127294

Frequently Asked Questions

What is the IUPAC name of 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine (CID 114659518) is 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is CC1SCCSC1C(N)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is MDGVCXKPCQUPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4S2/c1-9-13(20-7-6-19-9)11(15)12-10(14)8-16-18(12)5-4-17(2)3/h8-9,11,13H,4-7,15H2,1-3H3.
What are the key properties of 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine?
2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 334.94 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 114659518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).