N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine

C12H22BrN3O — CID 62566583

IUPACN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H22BrN3O/c1-4-17-9-5-6-14-7-8-16-11(3)12(13)10(2)15-16/h14H,4-9H2,1-3H3
InChIKeyQJXCTEONOIFDTB-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.28
Rot. Bonds8

About N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine

N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine (PubChem CID 62566583) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
PubChem CID62566583
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC NameN-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C12H22BrN3O/c1-4-17-9-5-6-14-7-8-16-11(3)12(13)10(2)15-16/h14H,4-9H2,1-3H3
InChIKeyQJXCTEONOIFDTB-UHFFFAOYSA-N
XLogP2.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-ethoxypropyl)propan-1-amine
CID 62566580
N-(2-ethoxyethyl)-2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanamine
CID 62564933
4-bromo-1-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104565657
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]cyclopropanamine
CID 62130109
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]butan-2-amine
CID 62565845
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-ethoxypropyl)furan-2-carboxamide
CID 19454971
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
N-[2-(4-bromo-3,5-dimethylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 107726662
1-(3-ethoxypropyl)-3,5-dimethylpyrazole-4-carbaldehyde
CID 65180938
2-[1-(3-ethoxypropyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 65178167
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55088130
5-bromo-3-[2-(3-ethoxypropylamino)ethyl]pyrimidin-4-one
CID 66311080

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine (CID 62566583) is N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine is CCOCCCNCCn1nc(C)c(Br)c1C.
What is the InChIKey of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine?
The InChIKey is QJXCTEONOIFDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-4-17-9-5-6-14-7-8-16-11(3)12(13)10(2)15-16/h14H,4-9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine?
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine has a molecular weight of 304.23 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 62566583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).