2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

C15H15ClFN3S — CID 105158758

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cc3cc(F)ccc3s2)c1Cl
InChIInChI=1S/C15H15ClFN3S/c1-8-15(16)12(20(2)19-8)7-11(18)14-6-9-5-10(17)3-4-13(9)21-14/h3-6,11H,7,18H2,1-2H3
InChIKeyGALMDYWSPVUSBZ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.98
Rot. Bonds3

About 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (PubChem CID 105158758) has the molecular formula C15H15ClFN3S and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
PubChem CID105158758
Molecular FormulaC15H15ClFN3S
Molecular Weight323.82 g/mol
Exact Mass323.07
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCc1nn(C)c(CC(N)c2cc3cc(F)ccc3s2)c1Cl
InChIInChI=1S/C15H15ClFN3S/c1-8-15(16)12(20(2)19-8)7-11(18)14-6-9-5-10(17)3-4-13(9)21-14/h3-6,11H,7,18H2,1-2H3
InChIKeyGALMDYWSPVUSBZ-UHFFFAOYSA-N
XLogP3.98
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996816
2-(3,4-dichlorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105136466
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105162326
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-ethylthiophen-2-yl)ethanamine
CID 104996806
2-(3-chloro-4-fluorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 103043126
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(4-fluorophenyl)propan-1-amine
CID 79442250
1-(4-bromo-3-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996860
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 81305018
1-(5-fluoro-1-benzothiophen-2-yl)hexan-1-amine
CID 105129507
(1S)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 55268334
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 104996691
(5-fluoro-1-benzothiophen-2-yl)-(2-methylpyrazol-3-yl)methanamine
CID 105148552

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (CID 105158758) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is Cc1nn(C)c(CC(N)c2cc3cc(F)ccc3s2)c1Cl.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is GALMDYWSPVUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3S/c1-8-15(16)12(20(2)19-8)7-11(18)14-6-9-5-10(17)3-4-13(9)21-14/h3-6,11H,7,18H2,1-2H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 323.82 g/mol, XLogP of 3.98, 3 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-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 105158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).