2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine

C16H28ClN3S — CID 80627356

IUPAC2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine
SMILESCCNC(Cc1c(Cl)c(CC)nn1CC)C1CCCCS1
InChIInChI=1S/C16H28ClN3S/c1-4-12-16(17)14(20(6-3)19-12)11-13(18-5-2)15-9-7-8-10-21-15/h13,15,18H,4-11H2,1-3H3
InChIKeyHTFDYQKVYKPAHQ-UHFFFAOYSA-N
MW329.94 g/mol
LogP3.93
Rot. Bonds7

About 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine

2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine (PubChem CID 80627356) has the molecular formula C16H28ClN3S and a molecular weight of 329.94 g/mol. Its IUPAC name is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine
PubChem CID80627356
Molecular FormulaC16H28ClN3S
Molecular Weight329.94 g/mol
Exact Mass329.17
IUPAC Name2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine
SMILESCCNC(Cc1c(Cl)c(CC)nn1CC)C1CCCCS1
InChIInChI=1S/C16H28ClN3S/c1-4-12-16(17)14(20(6-3)19-12)11-13(18-5-2)15-9-7-8-10-21-15/h13,15,18H,4-11H2,1-3H3
InChIKeyHTFDYQKVYKPAHQ-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(3-methyloxolan-2-yl)ethanamine
CID 105001400
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-cyclopentyl-N-ethylpropan-1-amine
CID 115926580
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105318256
[2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2,2-dimethylcyclopropyl)ethyl]hydrazine
CID 107005746
N-ethyl-2-(3-ethyl-1-methylpyrazol-5-yl)-1-(thian-2-yl)ethanamine
CID 80627164
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
(1R)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-1-cycloheptylethanamine
CID 81388662
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 105001487
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092735
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105161506
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
CID 105161533

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine (CID 80627356) is 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine is CCNC(Cc1c(Cl)c(CC)nn1CC)C1CCCCS1.
What is the InChIKey of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine?
The InChIKey is HTFDYQKVYKPAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3S/c1-4-12-16(17)14(20(6-3)19-12)11-13(18-5-2)15-9-7-8-10-21-15/h13,15,18H,4-11H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine?
2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine has a molecular weight of 329.94 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80627356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).