3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine

C16H22BrN3O — CID 63276788

IUPAC3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C16H22BrN3O/c1-21-9-8-18-7-3-5-15-11-19-20(13-15)12-14-4-2-6-16(17)10-14/h2,4,6,10-11,13,18H,3,5,7-9,12H2,1H3
InChIKeyJDAKKFRRHDITAC-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.86
Rot. Bonds9

About 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine

3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine (PubChem CID 63276788) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
PubChem CID63276788
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1cnn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C16H22BrN3O/c1-21-9-8-18-7-3-5-15-11-19-20(13-15)12-14-4-2-6-16(17)10-14/h2,4,6,10-11,13,18H,3,5,7-9,12H2,1H3
InChIKeyJDAKKFRRHDITAC-UHFFFAOYSA-N
XLogP2.86
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 63276910
3-(1-benzylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62717965
3-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 63276731
3-(1-benzylpyrazol-4-yl)-N-ethylpropan-1-amine
CID 62717964
N-[[1-[(3-bromophenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62732126
3-[1-(3-chlorophenyl)pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine
CID 62719108
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404821
3-[1-(3-bromophenyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 62719469
2-methoxy-N-[[1-(4-phenylbutyl)pyrazol-4-yl]methyl]ethanamine
CID 114334601
3-[4-[3-(2-methoxyethylamino)propyl]pyrazol-1-yl]benzonitrile
CID 62719315
3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-N-propan-2-ylpropan-1-amine
CID 63278667
N-[3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]propyl]-2-methylpropan-2-amine
CID 63278706

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine (CID 63276788) is 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1cnn(Cc2cccc(Br)c2)c1.
What is the InChIKey of 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is JDAKKFRRHDITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-21-9-8-18-7-3-5-15-11-19-20(13-15)12-14-4-2-6-16(17)10-14/h2,4,6,10-11,13,18H,3,5,7-9,12H2,1H3.
What are the key properties of 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine?
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 352.28 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 63276788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).