N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine

C16H29N3S — CID 80626578

IUPACN-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine
SMILESCCC(CC)n1ccc(CC(NC)C2CCCCS2)n1
InChIInChI=1S/C16H29N3S/c1-4-14(5-2)19-10-9-13(18-19)12-15(17-3)16-8-6-7-11-20-16/h9-10,14-17H,4-8,11-12H2,1-3H3
InChIKeyOLWOTZUCSGDEBG-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.66
Rot. Bonds7

About N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine

N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine (PubChem CID 80626578) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine
PubChem CID80626578
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine
SMILESCCC(CC)n1ccc(CC(NC)C2CCCCS2)n1
InChIInChI=1S/C16H29N3S/c1-4-14(5-2)19-10-9-13(18-19)12-15(17-3)16-8-6-7-11-20-16/h9-10,14-17H,4-8,11-12H2,1-3H3
InChIKeyOLWOTZUCSGDEBG-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanamine
CID 105155745
N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104991781
[1-cyclohexyl-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]hydrazine
CID 105201952
1-cyclopentylsulfanyl-N-methyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 65139202
[1-(6-bicyclo[3.1.0]hexanyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]hydrazine
CID 105313440
1-cycloheptyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 104991829
1-cyclohexyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 104991709
N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-1-(thiolan-2-yl)ethanamine
CID 80621547
N-methyl-1-(1-methylcyclopentyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991851
N-methyl-2-(1-methylimidazol-2-yl)-1-(thiolan-2-yl)ethanamine
CID 80622951
1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105155729
[1-(oxan-3-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]hydrazine
CID 105230091

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine?
The IUPAC name of N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine (CID 80626578) is N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine?
The canonical SMILES for N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine is CCC(CC)n1ccc(CC(NC)C2CCCCS2)n1.
What is the InChIKey of N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine?
The InChIKey is OLWOTZUCSGDEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-14(5-2)19-10-9-13(18-19)12-15(17-3)16-8-6-7-11-20-16/h9-10,14-17H,4-8,11-12H2,1-3H3.
What are the key properties of N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine?
N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine has a molecular weight of 295.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80626578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).