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

C15H22IN3S — CID 105002687

IUPACN-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1CC)c1csc(I)c1
InChIInChI=1S/C15H22IN3S/c1-4-6-17-14(12-8-15(16)20-10-12)9-13-7-11(3)18-19(13)5-2/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyVCJTYSMIUWLYMU-UHFFFAOYSA-N
MW403.33 g/mol
LogP4.16
Rot. Bonds7

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

N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (PubChem CID 105002687) has the molecular formula C15H22IN3S and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
PubChem CID105002687
Molecular FormulaC15H22IN3S
Molecular Weight403.33 g/mol
Exact Mass403.06
IUPAC NameN-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(C)nn1CC)c1csc(I)c1
InChIInChI=1S/C15H22IN3S/c1-4-6-17-14(12-8-15(16)20-10-12)9-13-7-11(3)18-19(13)5-2/h7-8,10,14,17H,4-6,9H2,1-3H3
InChIKeyVCJTYSMIUWLYMU-UHFFFAOYSA-N
XLogP4.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 54.16
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

[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]hydrazine
CID 105319051
N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 115828885
N-[1-(3-chloro-2-pyridinyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103444850
1-(5-iodothiophen-3-yl)-N-propylhexan-1-amine
CID 115837319
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1,4-oxathian-2-yl)ethyl]propan-1-amine
CID 79963770
1-(5-iodothiophen-3-yl)-N-propylpent-4-yn-1-amine
CID 115859344
[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105253636
2-(2-ethyl-5-methylpyrazol-3-yl)-N-methyl-1-(thiadiazol-4-yl)ethanamine
CID 105162307
1-(2-ethyl-5-methylpyrazol-3-yl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105162393
1-(2,6-dimethyl-4-pyridinyl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 107503544
1-cyclopentyl-3-(2-ethyl-5-methylpyrazol-3-yl)-N-propylpropan-2-amine
CID 105002712
N-[1-(3,4-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 81494950

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine (CID 105002687) is N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(C)nn1CC)c1csc(I)c1.
What is the InChIKey of N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
The InChIKey is VCJTYSMIUWLYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3S/c1-4-6-17-14(12-8-15(16)20-10-12)9-13-7-11(3)18-19(13)5-2/h7-8,10,14,17H,4-6,9H2,1-3H3.
What are the key properties of N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine?
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine has a molecular weight of 403.33 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105002687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).