3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine

C13H15N3OS — CID 114274270

IUPAC3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCCOc1cnn(Cc2cc(C#CCN)cs2)c1
InChIInChI=1S/C13H15N3OS/c1-2-17-12-7-15-16(8-12)9-13-6-11(10-18-13)4-3-5-14/h6-8,10H,2,5,9,14H2,1H3
InChIKeyDSTNPMPVVIYOAO-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.70
Rot. Bonds4

About 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 114274270) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID114274270
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCCOc1cnn(Cc2cc(C#CCN)cs2)c1
InChIInChI=1S/C13H15N3OS/c1-2-17-12-7-15-16(8-12)9-13-6-11(10-18-13)4-3-5-14/h6-8,10H,2,5,9,14H2,1H3
InChIKeyDSTNPMPVVIYOAO-UHFFFAOYSA-N
XLogP1.70
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
[4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114273801
3-[5-(1,3-oxazol-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 106924395
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62942640
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-4-methoxythiophene-2-carboxamide
CID 81119598
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
CID 66068577
2-(4-ethoxypyrazol-1-yl)acetaldehyde
CID 117124915
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-yn-1-amine
CID 122240825
1-[(4-ethoxyphenyl)methyl]pyrazol-4-amine
CID 82285149
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103415589
3-[5-(3-azaspiro[5.5]undecan-3-ylmethyl)thiophen-3-yl]prop-2-yn-1-amine
CID 62930755
3-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-1,1-diethylurea
CID 79161491

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 114274270) is 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine is CCOc1cnn(Cc2cc(C#CCN)cs2)c1.
What is the InChIKey of 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is DSTNPMPVVIYOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-17-12-7-15-16(8-12)9-13-6-11(10-18-13)4-3-5-14/h6-8,10H,2,5,9,14H2,1H3.
What are the key properties of 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 261.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 114274270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).