1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine

C15H27BrN4O — CID 114660263

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
SMILESCCNC(CC1CCOC1)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H27BrN4O/c1-4-17-14(9-12-5-8-21-11-12)15-13(16)10-18-20(15)7-6-19(2)3/h10,12,14,17H,4-9,11H2,1-3H3
InChIKeyZSHATIKNZCYOHI-UHFFFAOYSA-N
MW359.31 g/mol
LogP2.28
Rot. Bonds8

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine (PubChem CID 114660263) has the molecular formula C15H27BrN4O and a molecular weight of 359.31 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
PubChem CID114660263
Molecular FormulaC15H27BrN4O
Molecular Weight359.31 g/mol
Exact Mass358.14
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine
SMILESCCNC(CC1CCOC1)c1c(Br)cnn1CCN(C)C
InChIInChI=1S/C15H27BrN4O/c1-4-17-14(9-12-5-8-21-11-12)15-13(16)10-18-20(15)7-6-19(2)3/h10,12,14,17H,4-9,11H2,1-3H3
InChIKeyZSHATIKNZCYOHI-UHFFFAOYSA-N
XLogP2.28
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-bromo-1-ethylpyrazol-5-yl)-2-(oxolan-3-yl)ethyl]hydrazine
CID 105266145
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105041124
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547194
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-ethylethanamine
CID 105041464
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743
1-(4-bromo-1-methylpyrazol-5-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114659492
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114660854
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660477
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 114657427
N-methyl-1-(1-methylpyrazol-4-yl)-2-(oxolan-3-yl)ethanamine
CID 103986903

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine (CID 114660263) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine is CCNC(CC1CCOC1)c1c(Br)cnn1CCN(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine?
The InChIKey is ZSHATIKNZCYOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BrN4O/c1-4-17-14(9-12-5-8-21-11-12)15-13(16)10-18-20(15)7-6-19(2)3/h10,12,14,17H,4-9,11H2,1-3H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine has a molecular weight of 359.31 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethyl-2-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 114660263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).