3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine

C14H27BrN4O — CID 114663040

IUPAC3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine
SMILESCOCCNC(C)C(C)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-11(12(2)16-6-9-20-5)14-13(15)10-17-19(14)8-7-18(3)4/h10-12,16H,6-9H2,1-5H3
InChIKeyLXVMHYNAIGHBSK-UHFFFAOYSA-N
MW347.30 g/mol
LogP1.94
Rot. Bonds9

About 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine

3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine (PubChem CID 114663040) has the molecular formula C14H27BrN4O and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine.

Molecular Properties

Compound Name3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine
PubChem CID114663040
Molecular FormulaC14H27BrN4O
Molecular Weight347.30 g/mol
Exact Mass346.14
IUPAC Name3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine
SMILESCOCCNC(C)C(C)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C14H27BrN4O/c1-11(12(2)16-6-9-20-5)14-13(15)10-17-19(14)8-7-18(3)4/h10-12,16H,6-9H2,1-5H3
InChIKeyLXVMHYNAIGHBSK-UHFFFAOYSA-N
XLogP1.94
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)butan-2-amine
CID 114663035
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183405
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
CID 114647581
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
N-[3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylbutyl]cyclopropanamine
CID 114666856
N-[[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methyl]propan-2-amine
CID 114652132
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2,2-trifluoroethanol
CID 114643507
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methylbutan-1-amine
CID 114666706

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine?
The IUPAC name of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine (CID 114663040) is 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine.
What is the SMILES notation for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine?
The canonical SMILES for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine is COCCNC(C)C(C)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine?
The InChIKey is LXVMHYNAIGHBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN4O/c1-11(12(2)16-6-9-20-5)14-13(15)10-17-19(14)8-7-18(3)4/h10-12,16H,6-9H2,1-5H3.
What are the key properties of 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine?
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine has a molecular weight of 347.30 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-(2-methoxyethyl)butan-2-amine is sourced from PubChem (CID 114663040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).