2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol

C13H15Br2N3O — CID 106038492

IUPAC2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1c(CNCc2cc(Br)c(O)c(Br)c2)cnn1C
InChIInChI=1S/C13H15Br2N3O/c1-8-10(7-17-18(8)2)6-16-5-9-3-11(14)13(19)12(15)4-9/h3-4,7,16,19H,5-6H2,1-2H3
InChIKeyQKGMFOLZUMXJAE-UHFFFAOYSA-N
MW389.09 g/mol
LogP3.25
Rot. Bonds4

About 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol

2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 106038492) has the molecular formula C13H15Br2N3O and a molecular weight of 389.09 g/mol. Its IUPAC name is 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol
PubChem CID106038492
Molecular FormulaC13H15Br2N3O
Molecular Weight389.09 g/mol
Exact Mass386.96
IUPAC Name2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCc1c(CNCc2cc(Br)c(O)c(Br)c2)cnn1C
InChIInChI=1S/C13H15Br2N3O/c1-8-10(7-17-18(8)2)6-16-5-9-3-11(14)13(19)12(15)4-9/h3-4,7,16,19H,5-6H2,1-2H3
InChIKeyQKGMFOLZUMXJAE-UHFFFAOYSA-N
XLogP3.25
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.09
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-5-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859261
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
2,6-dibromo-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]phenol
CID 107741125
2-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methoxyphenol
CID 103851725
1-(4-bromo-5-chlorothiophen-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103527576
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 126964973
1-(4-tert-butylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103851453
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113338388
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-2-ethoxyphenol
CID 103851618
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 19625453
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 19626535

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol (CID 106038492) is 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol is Cc1c(CNCc2cc(Br)c(O)c(Br)c2)cnn1C.
What is the InChIKey of 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is QKGMFOLZUMXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O/c1-8-10(7-17-18(8)2)6-16-5-9-3-11(14)13(19)12(15)4-9/h3-4,7,16,19H,5-6H2,1-2H3.
What are the key properties of 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol?
2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 389.09 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 106038492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).