N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

C15H19BrFN3 — CID 115815847

IUPACN-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cccc(F)c1Br
InChIInChI=1S/C15H19BrFN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(17)14(12)16/h5-7,9-10,15,18H,3-4,8H2,1-2H3
InChIKeyIDWSXYQVRZEUNS-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.89
Rot. Bonds6

About N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine

N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115815847) has the molecular formula C15H19BrFN3 and a molecular weight of 340.24 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115815847
Molecular FormulaC15H19BrFN3
Molecular Weight340.24 g/mol
Exact Mass339.07
IUPAC NameN-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cccc(F)c1Br
InChIInChI=1S/C15H19BrFN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(17)14(12)16/h5-7,9-10,15,18H,3-4,8H2,1-2H3
InChIKeyIDWSXYQVRZEUNS-UHFFFAOYSA-N
XLogP3.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115816300
N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 115815758
N-[(3-bromo-4-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 82800400
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 114887322
N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822317
N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808137
N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808190
N-[(2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 55181521
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333
N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 82788217
N-[(3-chloro-2-methylphenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 107102084

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (CID 115815847) is N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CC)c1)c1cccc(F)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is IDWSXYQVRZEUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(17)14(12)16/h5-7,9-10,15,18H,3-4,8H2,1-2H3.
What are the key properties of N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 340.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115815847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).