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

C15H19BrClN3 — CID 115816300

IUPACN-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cccc(Br)c1Cl
InChIInChI=1S/C15H19BrClN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(16)14(12)17/h5-7,9-10,15,18H,3-4,8H2,1-2H3
InChIKeyZIFFXKMLEGOWQW-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.41
Rot. Bonds6

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

N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115816300) has the molecular formula C15H19BrClN3 and a molecular weight of 356.70 g/mol. Its IUPAC name is N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115816300
Molecular FormulaC15H19BrClN3
Molecular Weight356.70 g/mol
Exact Mass355.05
IUPAC NameN-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CC)c1)c1cccc(Br)c1Cl
InChIInChI=1S/C15H19BrClN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(16)14(12)17/h5-7,9-10,15,18H,3-4,8H2,1-2H3
InChIKeyZIFFXKMLEGOWQW-UHFFFAOYSA-N
XLogP4.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 115815847
N-[(2-chloro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816038
N-[(3-bromo-2-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 107952538
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333
N-[(3-chloro-2-methylphenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 107102084
N-[(3-bromo-4-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 82800400
N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808137
N-[(1-ethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 115815758
N-[(3-chloro-4-methylthiophen-2-yl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103405377
N-[(3-chloro-4-iodophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 103214759
N-[1-(2-chloro-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822317
N-[(2-bromo-6-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 114887322

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine (CID 115816300) is N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CC)c1)c1cccc(Br)c1Cl.
What is the InChIKey of N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is ZIFFXKMLEGOWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN3/c1-3-8-18-15(11-9-19-20(4-2)10-11)12-6-5-7-13(16)14(12)17/h5-7,9-10,15,18H,3-4,8H2,1-2H3.
What are the key properties of N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine?
N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 356.70 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-chlorophenyl)-(1-ethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115816300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).