1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine

C12H23BrN4 — CID 114647581

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C(C)C
InChIInChI=1S/C12H23BrN4/c1-9(2)11(14-3)12-10(13)8-15-17(12)7-6-16(4)5/h8-9,11,14H,6-7H2,1-5H3
InChIKeyNLERBCINYZCTQU-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.12
Rot. Bonds6

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine (PubChem CID 114647581) has the molecular formula C12H23BrN4 and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
PubChem CID114647581
Molecular FormulaC12H23BrN4
Molecular Weight303.25 g/mol
Exact Mass302.11
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine
SMILESCNC(c1c(Br)cnn1CCN(C)C)C(C)C
InChIInChI=1S/C12H23BrN4/c1-9(2)11(14-3)12-10(13)8-15-17(12)7-6-16(4)5/h8-9,11,14H,6-7H2,1-5H3
InChIKeyNLERBCINYZCTQU-UHFFFAOYSA-N
XLogP2.12
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-dimethoxy-N-methylethanamine
CID 114657541
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethyl-N-methylhexan-1-amine
CID 105041007
2-[4-bromo-5-(1-hydrazinyl-2-methoxypropyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105246875
2-[4-bromo-5-(2-ethoxy-1-hydrazinyl-3-methylbutyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 105272360
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4-methoxy-N,3-dimethylbutan-1-amine
CID 105183405
N-[1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,2-difluoroethyl]propan-1-amine
CID 103517124
2-[4-bromo-5-[methylamino-(4-methylphenyl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114646966
1-(4-bromo-1-propylpyrazol-5-yl)-N,2-dimethylbutan-1-amine
CID 114651699
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-ethyl-2-methoxy-N-methylbutan-1-amine
CID 114661716
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-methylpropylamino)ethanol
CID 114665884
2-[4-bromo-5-[methylamino(pyrazin-2-yl)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114648082

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine (CID 114647581) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine is CNC(c1c(Br)cnn1CCN(C)C)C(C)C.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine?
The InChIKey is NLERBCINYZCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4/c1-9(2)11(14-3)12-10(13)8-15-17(12)7-6-16(4)5/h8-9,11,14H,6-7H2,1-5H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine has a molecular weight of 303.25 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N,2-dimethylpropan-1-amine is sourced from PubChem (CID 114647581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).