[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine

C12H20BrN3O2 — CID 105043083

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)C1CCOC1C
InChIInChI=1S/C12H20BrN3O2/c1-8-9(3-5-18-8)11(14)12-10(13)7-15-16(12)4-6-17-2/h7-9,11H,3-6,14H2,1-2H3
InChIKeyBRPIAOKVTSFQFG-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.72
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine (PubChem CID 105043083) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine
PubChem CID105043083
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)C1CCOC1C
InChIInChI=1S/C12H20BrN3O2/c1-8-9(3-5-18-8)11(14)12-10(13)7-15-16(12)4-6-17-2/h7-9,11H,3-6,14H2,1-2H3
InChIKeyBRPIAOKVTSFQFG-UHFFFAOYSA-N
XLogP1.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanamine
CID 114655524
2-[4-bromo-5-[hydrazinyl-(2-methyloxolan-3-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105336500
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(oxolan-2-yl)methyl]hydrazine
CID 105229175
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 105042952
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657527
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propylpentan-1-amine
CID 105043059
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanol
CID 115835832
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethyl]hydrazine
CID 105254185
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyloxolan-3-yl)methyl]hydrazine
CID 105336963
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine (CID 105043083) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine is COCCn1ncc(Br)c1C(N)C1CCOC1C.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine?
The InChIKey is BRPIAOKVTSFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-8-9(3-5-18-8)11(14)12-10(13)7-15-16(12)4-6-17-2/h7-9,11H,3-6,14H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine has a molecular weight of 318.22 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanamine is sourced from PubChem (CID 105043083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).