N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine

C13H22BrN3S — CID 80585526

IUPACN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCCc1nn(CC)c(CNCC2CCCS2)c1Br
InChIInChI=1S/C13H22BrN3S/c1-3-11-13(14)12(17(4-2)16-11)9-15-8-10-6-5-7-18-10/h10,15H,3-9H2,1-2H3
InChIKeyYTAQRQFRABPOKO-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.21
Rot. Bonds6

About N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 80585526) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID80585526
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC NameN-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCCc1nn(CC)c(CNCC2CCCS2)c1Br
InChIInChI=1S/C13H22BrN3S/c1-3-11-13(14)12(17(4-2)16-11)9-15-8-10-6-5-7-18-10/h10,15H,3-9H2,1-2H3
InChIKeyYTAQRQFRABPOKO-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600911
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80584498
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412567
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-2-methylpropane-1,2-diol
CID 66186937
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methylamino]-N-cyclopropylpropanamide
CID 79394945
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83142524
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methylethanamine
CID 105002348
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 104691386
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79547136

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine (CID 80585526) is N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine is CCc1nn(CC)c(CNCC2CCCS2)c1Br.
What is the InChIKey of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is YTAQRQFRABPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-3-11-13(14)12(17(4-2)16-11)9-15-8-10-6-5-7-18-10/h10,15H,3-9H2,1-2H3.
What are the key properties of N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 332.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 80585526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).