1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

C16H20BrN3O — CID 105182833

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)C1OCCc2ccccc21
InChIInChI=1S/C16H20BrN3O/c1-3-20-15(13(17)10-19-20)14(18-2)16-12-7-5-4-6-11(12)8-9-21-16/h4-7,10,14,16,18H,3,8-9H2,1-2H3
InChIKeyISGCRYGCFPFXRC-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.24
Rot. Bonds4

About 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (PubChem CID 105182833) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
PubChem CID105182833
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCCn1ncc(Br)c1C(NC)C1OCCc2ccccc21
InChIInChI=1S/C16H20BrN3O/c1-3-20-15(13(17)10-19-20)14(18-2)16-12-7-5-4-6-11(12)8-9-21-16/h4-7,10,14,16,18H,3,8-9H2,1-2H3
InChIKeyISGCRYGCFPFXRC-UHFFFAOYSA-N
XLogP3.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105189671
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 105103456
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
1-(4-bromo-1-ethylpyrazol-5-yl)-1-cyclopentyl-N-methylmethanamine
CID 114648216
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1H-inden-2-yl)methanol
CID 114644108
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 105094435
[(4-bromo-1-ethylpyrazol-5-yl)-(3,4-dihydro-2H-chromen-3-yl)methyl]hydrazine
CID 105234017
N-[3,4-dihydro-1H-isochromen-1-yl(pyrimidin-5-yl)methyl]ethanamine
CID 105118645
1-(3,4-dihydro-1H-isochromen-1-yl)-N,2-dimethylbutan-1-amine
CID 105170411
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,4-difluorocyclohexyl)-N-methylmethanamine
CID 105183011
1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 106656386
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
CID 105182896

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (CID 105182833) is 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is CCn1ncc(Br)c1C(NC)C1OCCc2ccccc21.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The InChIKey is ISGCRYGCFPFXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-3-20-15(13(17)10-19-20)14(18-2)16-12-7-5-4-6-11(12)8-9-21-16/h4-7,10,14,16,18H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine has a molecular weight of 350.26 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is sourced from PubChem (CID 105182833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).