[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine

C13H22ClN3OS2 — CID 114659571

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1c(Cl)cnn1CCOC
InChIInChI=1S/C13H22ClN3OS2/c1-3-10-13(20-7-6-19-10)11(15)12-9(14)8-16-17(12)4-5-18-2/h8,10-11,13H,3-7,15H2,1-2H3
InChIKeyAZBYKXMGFVPZMQ-UHFFFAOYSA-N
MW335.93 g/mol
LogP2.81
Rot. Bonds6

About [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine (PubChem CID 114659571) has the molecular formula C13H22ClN3OS2 and a molecular weight of 335.93 g/mol. Its IUPAC name is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
PubChem CID114659571
Molecular FormulaC13H22ClN3OS2
Molecular Weight335.93 g/mol
Exact Mass335.09
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine
SMILESCCC1SCCSC1C(N)c1c(Cl)cnn1CCOC
InChIInChI=1S/C13H22ClN3OS2/c1-3-10-13(20-7-6-19-10)11(15)12-9(14)8-16-17(12)4-5-18-2/h8,10-11,13H,3-7,15H2,1-2H3
InChIKeyAZBYKXMGFVPZMQ-UHFFFAOYSA-N
XLogP2.81
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.93
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1,4-dimethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanamine
CID 112742343
(4-chloro-1-ethylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645203
2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114659518
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanamine
CID 114658538
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657526
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanamine
CID 105189937
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methoxybutan-1-amine
CID 114661699
(4-chloro-1-methylpyrazol-5-yl)-(3-ethyl-1,4-dithian-2-yl)methanol
CID 114645209
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylphenyl)methanamine
CID 114646633
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-ethylcyclopentyl)methanamine
CID 105054611
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methoxypentan-1-amine
CID 114661136
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-amine
CID 105054591

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine (CID 114659571) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine is CCC1SCCSC1C(N)c1c(Cl)cnn1CCOC.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine?
The InChIKey is AZBYKXMGFVPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS2/c1-3-10-13(20-7-6-19-10)11(15)12-9(14)8-16-17(12)4-5-18-2/h8,10-11,13H,3-7,15H2,1-2H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine has a molecular weight of 335.93 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-ethyl-1,4-dithian-2-yl)methanamine is sourced from PubChem (CID 114659571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).