2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C16H22ClN3S — CID 104998335

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2cc3c(s2)CCCC3)c1Cl
InChIInChI=1S/C16H22ClN3S/c1-3-12-16(17)13(20(2)19-12)9-11(18)15-8-10-6-4-5-7-14(10)21-15/h8,11H,3-7,9,18H2,1-2H3
InChIKeyZSGBSAJSFHSPPF-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.82
Rot. Bonds4

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 104998335) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID104998335
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2cc3c(s2)CCCC3)c1Cl
InChIInChI=1S/C16H22ClN3S/c1-3-12-16(17)13(20(2)19-12)9-11(18)15-8-10-6-4-5-7-14(10)21-15/h8,11H,3-7,9,18H2,1-2H3
InChIKeyZSGBSAJSFHSPPF-UHFFFAOYSA-N
XLogP3.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 115813023
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethyl]hydrazine
CID 105316821
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dimethylphenyl)ethanamine
CID 104998324
2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105002870
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dichloro-2-pyridinyl)ethanamine
CID 79780623
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclooctylethanamine
CID 80603768
(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 104998510
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104999455

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 104998335) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is CCc1nn(C)c(CC(N)c2cc3c(s2)CCCC3)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is ZSGBSAJSFHSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-3-12-16(17)13(20(2)19-12)9-11(18)15-8-10-6-4-5-7-14(10)21-15/h8,11H,3-7,9,18H2,1-2H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 323.89 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 104998335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).