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

C16H21BrFN3 — CID 82788217

IUPACN-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)c1cnn(CCC)c1
InChIInChI=1S/C16H21BrFN3/c1-3-7-19-16(12-5-6-15(18)14(17)9-12)13-10-20-21(11-13)8-4-2/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyIZNSARSFZPFFOU-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.28
Rot. Bonds7

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

N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 82788217) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID82788217
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(F)c(Br)c1)c1cnn(CCC)c1
InChIInChI=1S/C16H21BrFN3/c1-3-7-19-16(12-5-6-15(18)14(17)9-12)13-10-20-21(11-13)8-4-2/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyIZNSARSFZPFFOU-UHFFFAOYSA-N
XLogP4.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(4-bromo-3-fluorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807266
1-(3-bromo-4-methylphenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807987
N-[(3-bromo-4-fluorophenyl)-(furan-3-yl)methyl]propan-1-amine
CID 79747443
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
N-[(3-bromo-4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 82800505
N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807966
N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808190
N-[(3-bromo-4-fluorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 79746861
N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115808119
[(4-fluoro-3-methoxyphenyl)-(1-propylpyrazol-4-yl)methyl]hydrazine
CID 105288515

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (CID 82788217) is N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1ccc(F)c(Br)c1)c1cnn(CCC)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is IZNSARSFZPFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-3-7-19-16(12-5-6-15(18)14(17)9-12)13-10-20-21(11-13)8-4-2/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 354.27 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 82788217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).