N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine

C13H18IN3S — CID 103030990

IUPACN-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCCNC(CCc1ccnn1C)c1csc(I)c1
InChIInChI=1S/C13H18IN3S/c1-3-15-12(10-8-13(14)18-9-10)5-4-11-6-7-16-17(11)2/h6-9,12,15H,3-5H2,1-2H3
InChIKeyWMHYHHMUJGSJIA-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.37
Rot. Bonds6

About N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine

N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine (PubChem CID 103030990) has the molecular formula C13H18IN3S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
PubChem CID103030990
Molecular FormulaC13H18IN3S
Molecular Weight375.28 g/mol
Exact Mass375.03
IUPAC NameN-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
SMILESCCNC(CCc1ccnn1C)c1csc(I)c1
InChIInChI=1S/C13H18IN3S/c1-3-15-12(10-8-13(14)18-9-10)5-4-11-6-7-16-17(11)2/h6-9,12,15H,3-5H2,1-2H3
InChIKeyWMHYHHMUJGSJIA-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103009870
N-ethyl-1-(5-iodothiophen-3-yl)-5-methylhexan-1-amine
CID 105028853
1-(1,3-diethylpyrazol-5-yl)-N-ethyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030515
N-ethyl-1-(2-ethyl-5-methylpyrazol-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030441
1-(3,5-dimethylphenyl)-3-(2-methylpyrazol-3-yl)-N-propylpropan-1-amine
CID 103030428
N-ethyl-1-(3-methylimidazol-4-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103012068
N-ethyl-1-(2-fluoro-4-methylphenyl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030390
N-ethyl-2-(4-ethylphenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 115803429
1-(3-chloro-4-pyridinyl)-N-ethyl-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030450
[1-(4-bromothiophen-2-yl)-3-(2-methylpyrazol-3-yl)propyl]hydrazine
CID 103026739
N-ethyl-4-(2-methylpyrazol-3-yl)-1-methylsulfanylbutan-2-amine
CID 103009884
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 105000414

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine?
The IUPAC name of N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine (CID 103030990) is N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine?
The canonical SMILES for N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine is CCNC(CCc1ccnn1C)c1csc(I)c1.
What is the InChIKey of N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine?
The InChIKey is WMHYHHMUJGSJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3S/c1-3-15-12(10-8-13(14)18-9-10)5-4-11-6-7-16-17(11)2/h6-9,12,15H,3-5H2,1-2H3.
What are the key properties of N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine?
N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine has a molecular weight of 375.28 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine is sourced from PubChem (CID 103030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).