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

C15H18BrN3O — CID 105189671

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(c1c(Br)cnn1C)C1OCCc2ccccc21
InChIInChI=1S/C15H18BrN3O/c1-17-13(14-12(16)9-18-19(14)2)15-11-6-4-3-5-10(11)7-8-20-15/h3-6,9,13,15,17H,7-8H2,1-2H3
InChIKeyWSFDWPNTNOKQRN-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.76
Rot. Bonds3

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

1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (PubChem CID 105189671) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
PubChem CID105189671
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
SMILESCNC(c1c(Br)cnn1C)C1OCCc2ccccc21
InChIInChI=1S/C15H18BrN3O/c1-17-13(14-12(16)9-18-19(14)2)15-11-6-4-3-5-10(11)7-8-20-15/h3-6,9,13,15,17H,7-8H2,1-2H3
InChIKeyWSFDWPNTNOKQRN-UHFFFAOYSA-N
XLogP2.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
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1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-phenylmethanamine
CID 105083589
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-(2-methylphenyl)methanamine
CID 105094435
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
1-[(1E)-cycloocten-1-yl]-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 106656386
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-(4-bromo-1-methylpyrazol-5-yl)methanol
CID 115839213
N-[3,4-dihydro-1H-isochromen-1-yl-(3-methyltriazol-4-yl)methyl]propan-1-amine
CID 105184735
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
[3,4-dihydro-1H-isochromen-1-yl-(1-methylimidazol-2-yl)methyl]hydrazine
CID 105308335
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
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine (CID 105189671) is 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is CNC(c1c(Br)cnn1C)C1OCCc2ccccc21.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
The InChIKey is WSFDWPNTNOKQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-17-13(14-12(16)9-18-19(14)2)15-11-6-4-3-5-10(11)7-8-20-15/h3-6,9,13,15,17H,7-8H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine?
1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine has a molecular weight of 336.23 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine is sourced from PubChem (CID 105189671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).