(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine

C12H17N3S — CID 104939449

IUPAC(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCCn1nccc1CN[C@@H](C)c1cccs1
InChIInChI=1S/C12H17N3S/c1-3-15-11(6-7-14-15)9-13-10(2)12-5-4-8-16-12/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyQAPSIODCFGZBCL-JTQLQIEISA-N
MW235.36 g/mol
LogP2.82
Rot. Bonds5

About (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 104939449) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID104939449
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCCn1nccc1CN[C@@H](C)c1cccs1
InChIInChI=1S/C12H17N3S/c1-3-15-11(6-7-14-15)9-13-10(2)12-5-4-8-16-12/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyQAPSIODCFGZBCL-JTQLQIEISA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399075
(2R)-N-[(2-ethylpyrazol-3-yl)methyl]-3-methylbutan-2-amine
CID 97358257
N-[(3-ethylimidazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 66133359
(1R)-N-[(2-ethylpyrazol-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 104939439
N-[(2-ethylpyrazol-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762173
(1S)-1-thiophen-2-yl-N-(thiophen-2-ylmethyl)ethanamine
CID 28668621
(1S)-N-[(1-ethylimidazol-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 81398756
1-(2,4-dimethylphenyl)-N-[(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 115761847
2-[(2-ethylpyrazol-3-yl)methylamino]propane-1,3-diol
CID 115762526
N-(1,2-oxazol-5-ylmethyl)-1-thiophen-2-ylethanamine
CID 103605426
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408199
N-[(5-ethylthiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 43534521

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine (CID 104939449) is (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine is CCn1nccc1CN[C@@H](C)c1cccs1.
What is the InChIKey of (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is QAPSIODCFGZBCL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3S/c1-3-15-11(6-7-14-15)9-13-10(2)12-5-4-8-16-12/h4-8,10,13H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-ethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 104939449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).