N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

C15H26BrN5 — CID 114658168

IUPACN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CN2CCN1CC2
InChIInChI=1S/C15H26BrN5/c1-4-17-14(13-10-19-5-7-20(13)8-6-19)15-12(16)9-18-21(15)11(2)3/h9,11,13-14,17H,4-8,10H2,1-3H3
InChIKeyBXKZYCTWPAGHLV-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.88
Rot. Bonds5

About N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (PubChem CID 114658168) has the molecular formula C15H26BrN5 and a molecular weight of 356.31 g/mol. Its IUPAC name is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
PubChem CID114658168
Molecular FormulaC15H26BrN5
Molecular Weight356.31 g/mol
Exact Mass355.14
IUPAC NameN-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1C(C)C)C1CN2CCN1CC2
InChIInChI=1S/C15H26BrN5/c1-4-17-14(13-10-19-5-7-20(13)8-6-19)15-12(16)9-18-21(15)11(2)3/h9,11,13-14,17H,4-8,10H2,1-3H3
InChIKeyBXKZYCTWPAGHLV-UHFFFAOYSA-N
XLogP1.88
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methyl]ethanamine
CID 114657756
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106444980
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105042331
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-methylcyclohexyl)methyl]ethanamine
CID 114649226
1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylmethanamine
CID 114658152
N-[2-bicyclo[2.2.1]heptanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]ethanamine
CID 114660353
N-[6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methyl]propan-1-amine
CID 105042082
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopropyl)methyl]propan-1-amine
CID 114655928
N-[(4-bromo-3-chloro-2-fluorophenyl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine
CID 106762792
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648745
N-[1,4-diazabicyclo[2.2.2]octan-2-yl(furan-3-yl)methyl]ethanamine
CID 79974921
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(3,5-dibromo-2-pyridinyl)methyl]ethanamine
CID 114660611

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine (CID 114658168) is N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1C(C)C)C1CN2CCN1CC2.
What is the InChIKey of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
The InChIKey is BXKZYCTWPAGHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN5/c1-4-17-14(13-10-19-5-7-20(13)8-6-19)15-12(16)9-18-21(15)11(2)3/h9,11,13-14,17H,4-8,10H2,1-3H3.
What are the key properties of N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine?
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine has a molecular weight of 356.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1,4-diazabicyclo[2.2.2]octan-2-yl)methyl]ethanamine is sourced from PubChem (CID 114658168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).