N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine

C13H24BrN3O3 — CID 114657566

IUPACN-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CCOC)C(OC)OC
InChIInChI=1S/C13H24BrN3O3/c1-5-6-15-11(13(19-3)20-4)12-10(14)9-16-17(12)7-8-18-2/h9,11,13,15H,5-8H2,1-4H3
InChIKeyJEXZFKOOZWXTHH-UHFFFAOYSA-N
MW350.26 g/mol
LogP1.95
Rot. Bonds10

About N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine

N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine (PubChem CID 114657566) has the molecular formula C13H24BrN3O3 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
PubChem CID114657566
Molecular FormulaC13H24BrN3O3
Molecular Weight350.26 g/mol
Exact Mass349.10
IUPAC NameN-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
SMILESCCCNC(c1c(Br)cnn1CCOC)C(OC)OC
InChIInChI=1S/C13H24BrN3O3/c1-5-6-15-11(13(19-3)20-4)12-10(14)9-16-17(12)7-8-18-2/h9,11,13,15H,5-8H2,1-4H3
InChIKeyJEXZFKOOZWXTHH-UHFFFAOYSA-N
XLogP1.95
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-N-propylpropan-1-amine
CID 105043122
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-N-propylbutan-1-amine
CID 114661012
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methyl]propan-1-amine
CID 114658581
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine
CID 105184228
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657527
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
1-(4-bromo-1-propylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105041187
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202253
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethoxypropyl]hydrazine
CID 105222964

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine (CID 114657566) is N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine is CCCNC(c1c(Br)cnn1CCOC)C(OC)OC.
What is the InChIKey of N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine?
The InChIKey is JEXZFKOOZWXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O3/c1-5-6-15-11(13(19-3)20-4)12-10(14)9-16-17(12)7-8-18-2/h9,11,13,15H,5-8H2,1-4H3.
What are the key properties of N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine?
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine has a molecular weight of 350.26 g/mol, XLogP of 1.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine is sourced from PubChem (CID 114657566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).