N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine

C13H19N3S — CID 54881873

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
SMILESCc1cc(C(C)NC(C)c2ccn[nH]2)c(C)s1
InChIInChI=1S/C13H19N3S/c1-8-7-12(11(4)17-8)9(2)15-10(3)13-5-6-14-16-13/h5-7,9-10,15H,1-4H3,(H,14,16)
InChIKeyCKRYUBNQLBOQDQ-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.50
Rot. Bonds4

About N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine (PubChem CID 54881873) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
PubChem CID54881873
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
SMILESCc1cc(C(C)NC(C)c2ccn[nH]2)c(C)s1
InChIInChI=1S/C13H19N3S/c1-8-7-12(11(4)17-8)9(2)15-10(3)13-5-6-14-16-13/h5-7,9-10,15H,1-4H3,(H,14,16)
InChIKeyCKRYUBNQLBOQDQ-UHFFFAOYSA-N
XLogP3.50
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-2-amine
CID 43200633
1-(2,4-dichlorophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881392
N-[1-(2,5-difluorophenyl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 54881271
(1R)-1-(4-methylphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81349237
1-(1H-pyrazol-5-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106281607
(1S)-1-cycloheptyl-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81388692
(1R)-1-cycloheptyl-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81390762
N-[1-(5-methylfuran-2-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 60971542
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-thiophen-2-ylethanamine
CID 43206081
(2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butan-1-ol
CID 79253582
(1R)-1-(4-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81355261
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43751841

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine (CID 54881873) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine is Cc1cc(C(C)NC(C)c2ccn[nH]2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine?
The InChIKey is CKRYUBNQLBOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-8-7-12(11(4)17-8)9(2)15-10(3)13-5-6-14-16-13/h5-7,9-10,15H,1-4H3,(H,14,16).
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine has a molecular weight of 249.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine is sourced from PubChem (CID 54881873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).