N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine

C13H22BrN3S — CID 114658889

IUPACN-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCCn1ncc(Br)c1C(NCC)C1CCCS1
InChIInChI=1S/C13H22BrN3S/c1-3-7-17-13(10(14)9-16-17)12(15-4-2)11-6-5-8-18-11/h9,11-12,15H,3-8H2,1-2H3
InChIKeyXFIMVFOQDPHDNQ-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.60
Rot. Bonds6

About N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine

N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine (PubChem CID 114658889) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
PubChem CID114658889
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC NameN-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
SMILESCCCn1ncc(Br)c1C(NCC)C1CCCS1
InChIInChI=1S/C13H22BrN3S/c1-3-7-17-13(10(14)9-16-17)12(15-4-2)11-6-5-8-18-11/h9,11-12,15H,3-8H2,1-2H3
InChIKeyXFIMVFOQDPHDNQ-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
N-[(3-propyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688770
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
1-(4-bromo-1-propylpyrazol-5-yl)-1-(3-ethyl-1,4-dithian-2-yl)-N-methylmethanamine
CID 114659583
[(4-chloro-1-propylpyrazol-5-yl)-(thian-2-yl)methyl]hydrazine
CID 105255730
[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-3-yl)methyl]hydrazine
CID 105336726
N-[(3-methyltriazol-4-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114688768
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(3-methylcyclopentyl)methanamine
CID 114655664
N-[(4-bromo-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346236
N-[(4-bromo-1-propylpyrazol-5-yl)-(3-methylcyclopentyl)methyl]propan-1-amine
CID 114655691
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine (CID 114658889) is N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine is CCCn1ncc(Br)c1C(NCC)C1CCCS1.
What is the InChIKey of N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine?
The InChIKey is XFIMVFOQDPHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-3-7-17-13(10(14)9-16-17)12(15-4-2)11-6-5-8-18-11/h9,11-12,15H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine?
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine has a molecular weight of 332.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 114658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).