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

C14H17BrFN3 — CID 78971573

IUPAC1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-9-13(10(2)19(3)18-9)8-17-7-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3
InChIKeyRGMNUTVJGMCWQA-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.23
Rot. Bonds4

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

1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 78971573) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID78971573
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1ccc(F)cc1Br
InChIInChI=1S/C14H17BrFN3/c1-9-13(10(2)19(3)18-9)8-17-7-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3
InChIKeyRGMNUTVJGMCWQA-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]methanamine
CID 51105241
2-bromo-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28938789
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
1-(2,4-difluorophenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]ethanol
CID 112727185
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 78989804
1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355
1-(2,4-dimethoxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60962263
1-(2-bromo-4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 103698709
1-(2-bromo-5-fluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-ol
CID 105088338
2-(2,4-difluorophenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 111334389
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 78971573) is 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CNCc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is RGMNUTVJGMCWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-9-13(10(2)19(3)18-9)8-17-7-11-4-5-12(16)6-14(11)15/h4-6,17H,7-8H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 326.21 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 78971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).