N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine

C16H21BrFN3 — CID 115808137

IUPACN-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CCC)c1)c1cc(F)ccc1Br
InChIInChI=1S/C16H21BrFN3/c1-3-7-19-16(12-10-20-21(11-12)8-4-2)14-9-13(18)5-6-15(14)17/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyYMAZRONXCRCTMC-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.28
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine

N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 115808137) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID115808137
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnn(CCC)c1)c1cc(F)ccc1Br
InChIInChI=1S/C16H21BrFN3/c1-3-7-19-16(12-10-20-21(11-12)8-4-2)14-9-13(18)5-6-15(14)17/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3
InChIKeyYMAZRONXCRCTMC-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-[(2-bromo-5-fluorophenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115815982
(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 114981635
N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 82788217
N-[(2-bromo-5-fluorophenyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805273
N-[(2-bromo-5-fluorophenyl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115857698
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromophenyl)methyl]propan-1-amine
CID 43495349
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
N-[(3,6-dimethylpyridazin-4-yl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 105104037
1-(4-bromo-3-fluorophenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807266
N-[(2-bromophenyl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43497333
[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]hydrazine
CID 105288776

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine (CID 115808137) is N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is CCCNC(c1cnn(CCC)c1)c1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is YMAZRONXCRCTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-3-7-19-16(12-10-20-21(11-12)8-4-2)14-9-13(18)5-6-15(14)17/h5-6,9-11,16,19H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine?
N-[(2-bromo-5-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-[(2-bromo-5-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 115808137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).