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

C12H20BrN3S — CID 83173761

IUPAC[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
SMILESCCn1nc(C)c(Br)c1CC1(CN)CCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-16-10(11(13)9(2)15-16)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3
InChIKeyRKCQMVBFFYGWKJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.74
Rot. Bonds4

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

[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine (PubChem CID 83173761) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine.

Molecular Properties

Compound Name[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
PubChem CID83173761
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC Name[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
SMILESCCn1nc(C)c(Br)c1CC1(CN)CCCS1
InChIInChI=1S/C12H20BrN3S/c1-3-16-10(11(13)9(2)15-16)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3
InChIKeyRKCQMVBFFYGWKJ-UHFFFAOYSA-N
XLogP2.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolane-2-carboxylic acid
CID 83173593
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722016
4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
CID 66466236
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-ethyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105159661
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
CID 66467439
1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550456
[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025196
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79118212
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]cyclopentyl]methanamine
CID 81011005
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
1-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451929

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The IUPAC name of [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine (CID 83173761) is [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine.
What is the SMILES notation for [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The canonical SMILES for [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine is CCn1nc(C)c(Br)c1CC1(CN)CCCS1.
What is the InChIKey of [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
The InChIKey is RKCQMVBFFYGWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-3-16-10(11(13)9(2)15-16)7-12(8-14)5-4-6-17-12/h3-8,14H2,1-2H3.
What are the key properties of [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine?
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine has a molecular weight of 318.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine is sourced from PubChem (CID 83173761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).