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

C12H20BrN3S — CID 80584498

IUPACN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCCn1nc(C)c(Br)c1CNCC1CCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-16-11(12(13)9(2)15-16)8-14-7-10-5-4-6-17-10/h10,14H,3-8H2,1-2H3
InChIKeyXHUALYFUBCLIBF-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.96
Rot. Bonds5

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

N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine (PubChem CID 80584498) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
PubChem CID80584498
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC NameN-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
SMILESCCn1nc(C)c(Br)c1CNCC1CCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-16-11(12(13)9(2)15-16)8-14-7-10-5-4-6-17-10/h10,14H,3-8H2,1-2H3
InChIKeyXHUALYFUBCLIBF-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine
CID 80585526
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600911
3-[[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106132006
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722016
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-cyclopentyloxymethanamine
CID 83228285
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]ethanamine
CID 81028702
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 114097857
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 113293848
4-amino-1-ethyl-3-methyl-N-(thiolan-2-ylmethyl)pyrazole-5-carboxamide
CID 80585058
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
5-bromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pentan-1-amine
CID 107320488
N-[[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclohexyl]methyl]propan-2-amine
CID 81027565

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine (CID 80584498) is N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine is CCn1nc(C)c(Br)c1CNCC1CCCS1.
What is the InChIKey of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
The InChIKey is XHUALYFUBCLIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-3-16-11(12(13)9(2)15-16)8-14-7-10-5-4-6-17-10/h10,14H,3-8H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine?
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine has a molecular weight of 318.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(thiolan-2-yl)methanamine is sourced from PubChem (CID 80584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).