1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

C13H15BrFN3 — CID 62731601

IUPAC1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H15BrFN3/c1-9(16-2)11-6-17-18(8-11)7-10-5-12(15)3-4-13(10)14/h3-6,8-9,16H,7H2,1-2H3
InChIKeyFLNOSXACJAEWQF-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (PubChem CID 62731601) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
PubChem CID62731601
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H15BrFN3/c1-9(16-2)11-6-17-18(8-11)7-10-5-12(15)3-4-13(10)14/h3-6,8-9,16H,7H2,1-2H3
InChIKeyFLNOSXACJAEWQF-UHFFFAOYSA-N
XLogP3.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62732140
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 106272036
1-[(2-bromo-5-fluorophenyl)methyl]-4-iodopyrazole
CID 78997457
1-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 55108884
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 65326686
1-[(2-bromo-5-fluorophenyl)methyl]-4-(4-iodophenyl)pyrazole
CID 79783115
1-[(2-bromo-4-fluorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 62730571
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
N-methyl-1-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanamine
CID 62729600
2-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]aniline
CID 63338336
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 62731399

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (CID 62731601) is 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is CNC(C)c1cnn(Cc2cc(F)ccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The InChIKey is FLNOSXACJAEWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-9(16-2)11-6-17-18(8-11)7-10-5-12(15)3-4-13(10)14/h3-6,8-9,16H,7H2,1-2H3.
What are the key properties of 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine has a molecular weight of 312.19 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 62731601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).