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

C16H23BrN4 — CID 114648417

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine
SMILESCN(C)CCn1ncc(Br)c1C(N)CCc1ccccc1
InChIInChI=1S/C16H23BrN4/c1-20(2)10-11-21-16(14(17)12-19-21)15(18)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11,18H2,1-2H3
InChIKeyWHLQVLOAGPTLPT-UHFFFAOYSA-N
MW351.29 g/mol
LogP2.84
Rot. Bonds7

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

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine (PubChem CID 114648417) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine
PubChem CID114648417
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine
SMILESCN(C)CCn1ncc(Br)c1C(N)CCc1ccccc1
InChIInChI=1S/C16H23BrN4/c1-20(2)10-11-21-16(14(17)12-19-21)15(18)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11,18H2,1-2H3
InChIKeyWHLQVLOAGPTLPT-UHFFFAOYSA-N
XLogP2.84
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-3-phenylpropan-1-amine
CID 114648404
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-bromophenyl)ethanamine
CID 114650069
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-chlorophenyl)ethanamine
CID 114649028
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-pyridin-3-ylpropan-1-ol
CID 105127949
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-pyridin-3-ylpropan-1-amine
CID 105184332
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-bromophenyl)methanol
CID 114634904
2-[5-[amino-(2-chlorophenyl)methyl]-4-bromopyrazol-1-yl]-N,N-dimethylethanamine
CID 114649288
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanamine
CID 114650064
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-bromophenyl)ethanol
CID 114643468
2-[4-bromo-5-[(2-bromophenyl)-hydrazinylmethyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105208582
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-ol
CID 114635495
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-amine
CID 114666504

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine (CID 114648417) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine is CN(C)CCn1ncc(Br)c1C(N)CCc1ccccc1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine?
The InChIKey is WHLQVLOAGPTLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-20(2)10-11-21-16(14(17)12-19-21)15(18)9-8-13-6-4-3-5-7-13/h3-7,12,15H,8-11,18H2,1-2H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-phenylpropan-1-amine has a molecular weight of 351.29 g/mol, XLogP of 2.84, 7 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]-3-phenylpropan-1-amine is sourced from PubChem (CID 114648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).