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

C13H15BrFN3 — CID 62730081

IUPAC1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1cnn(Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H15BrFN3/c1-2-13(16)10-6-17-18(8-10)7-9-3-4-12(15)11(14)5-9/h3-6,8,13H,2,7,16H2,1H3
InChIKeyOZGHZVGTNZUWDA-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.24
Rot. Bonds4

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

1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine (PubChem CID 62730081) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
PubChem CID62730081
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1cnn(Cc2ccc(F)c(Br)c2)c1
InChIInChI=1S/C13H15BrFN3/c1-2-13(16)10-6-17-18(8-10)7-9-3-4-12(15)11(14)5-9/h3-6,8,13H,2,7,16H2,1H3
InChIKeyOZGHZVGTNZUWDA-UHFFFAOYSA-N
XLogP3.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 62729897
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110447
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 103041267
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-N-methylpropan-1-amine
CID 103041249
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110538
1-[(4-chlorophenyl)methyl]-4-(1-chloropropyl)pyrazole
CID 55109177
2-(3-bromo-4-fluorophenyl)-1-(4-methylphenyl)ethanamine
CID 54971855
2-fluoro-5-[(4-propan-2-ylpyrazol-1-yl)methyl]benzonitrile
CID 168900803
2-(3-bromo-4-fluorophenyl)-1-pyrimidin-5-ylethanamine
CID 102923307
1-[(3-bromo-4-fluorophenyl)methyl]-4-butan-2-ylpiperazine
CID 62772303
1-(1-butylpyrazol-4-yl)propan-1-amine
CID 62731708

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine (CID 62730081) is 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine is CCC(N)c1cnn(Cc2ccc(F)c(Br)c2)c1.
What is the InChIKey of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine?
The InChIKey is OZGHZVGTNZUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-13(16)10-6-17-18(8-10)7-9-3-4-12(15)11(14)5-9/h3-6,8,13H,2,7,16H2,1H3.
What are the key properties of 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine?
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine has a molecular weight of 312.19 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 62730081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).