N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

C18H17BrFN3 — CID 112839320

IUPACN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrFN3/c19-16-5-7-17(8-6-16)23-13-14(12-22-23)11-21-10-9-15-3-1-2-4-18(15)20/h1-8,12-13,21H,9-11H2
InChIKeyYOCOLGDHELFKGC-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.11
Rot. Bonds6

About N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine

N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 112839320) has the molecular formula C18H17BrFN3 and a molecular weight of 374.26 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID112839320
Molecular FormulaC18H17BrFN3
Molecular Weight374.26 g/mol
Exact Mass373.06
IUPAC NameN-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine
SMILESFc1ccccc1CCNCc1cnn(-c2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrFN3/c19-16-5-7-17(8-6-16)23-13-14(12-22-23)11-21-10-9-15-3-1-2-4-18(15)20/h1-8,12-13,21H,9-11H2
InChIKeyYOCOLGDHELFKGC-UHFFFAOYSA-N
XLogP4.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43824526
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 55024110
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]pyrazol-1-yl]ethanol
CID 64831314
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]ethanamine
CID 60958392
1-(4-bromophenyl)-4-ethylpyrazole
CID 84804013
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
N-[(1-phenylpyrazol-4-yl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829349
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111266154
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 83235359
4-[(4-bromophenoxy)methyl]-1-phenylpyrazole
CID 43090504
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine (CID 112839320) is N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is Fc1ccccc1CCNCc1cnn(-c2ccc(Br)cc2)c1.
What is the InChIKey of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is YOCOLGDHELFKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3/c19-16-5-7-17(8-6-16)23-13-14(12-22-23)11-21-10-9-15-3-1-2-4-18(15)20/h1-8,12-13,21H,9-11H2.
What are the key properties of N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine?
N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 374.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)pyrazol-4-yl]methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 112839320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).