1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine

C14H17BrFN3O — CID 51105241

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CNCc2ccc(F)cc2Br)c(C)nn1C
InChIInChI=1S/C14H17BrFN3O/c1-9-12(14(20-3)19(2)18-9)8-17-7-10-4-5-11(16)6-13(10)15/h4-6,17H,7-8H2,1-3H3
InChIKeyZPENHVBRJZNFBK-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.93
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine

1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 51105241) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
PubChem CID51105241
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
SMILESCOc1c(CNCc2ccc(F)cc2Br)c(C)nn1C
InChIInChI=1S/C14H17BrFN3O/c1-9-12(14(20-3)19(2)18-9)8-17-7-10-4-5-11(16)6-13(10)15/h4-6,17H,7-8H2,1-3H3
InChIKeyZPENHVBRJZNFBK-UHFFFAOYSA-N
XLogP2.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
2-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 115603366
N-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-1-(5-methoxy-1,3-dimethylpyrazol-4-yl)methanamine
CID 51105299
(2R)-1-(4-fluorophenoxy)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 94815890
(1R)-1-(4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropan-1-amine
CID 94815102
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 113229317
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
1-ethyl-5-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]benzimidazol-2-amine
CID 86802847
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3-methylaniline
CID 115777064
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
N-[[5-(3-bromo-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 83233665
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine (CID 51105241) is 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine is COc1c(CNCc2ccc(F)cc2Br)c(C)nn1C.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is ZPENHVBRJZNFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-9-12(14(20-3)19(2)18-9)8-17-7-10-4-5-11(16)6-13(10)15/h4-6,17H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine?
1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 342.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 51105241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).