N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine

C13H15BrFN3 — CID 82972817

IUPACN-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C13H15BrFN3/c1-2-5-16-8-10-7-13(18-17-10)11-6-9(14)3-4-12(11)15/h3-4,6-7,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyUDZPLTJVCPMKOD-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.48
Rot. Bonds5

About N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine

N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine (PubChem CID 82972817) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
PubChem CID82972817
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC NameN-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2cc(Br)ccc2F)n[nH]1
InChIInChI=1S/C13H15BrFN3/c1-2-5-16-8-10-7-13(18-17-10)11-6-9(14)3-4-12(11)15/h3-4,6-7,16H,2,5,8H2,1H3,(H,17,18)
InChIKeyUDZPLTJVCPMKOD-UHFFFAOYSA-N
XLogP3.48
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2,5-difluorophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112347
N-[[3-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 62113001
N-[[5-(5-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82974007
1-[3-(4-bromo-2-chlorophenyl)-1H-pyrazol-5-yl]-N-methylmethanamine
CID 82779069
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82635283
N-[[3-(3-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl]propan-1-amine
CID 63991312
[3-(4-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methanamine
CID 82973962
N-[[3-(3-bromophenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 62112177
6-(5-bromo-2-fluorophenyl)-N-methyl-2-propylpyrimidin-4-amine
CID 80946081
N-[[5-(4-bromo-2-fluorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 82973908
5-(5-bromo-2-fluorophenyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 79742623
N-[[1-(5-bromo-2-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204265

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine (CID 82972817) is N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine is CCCNCc1cc(-c2cc(Br)ccc2F)n[nH]1.
What is the InChIKey of N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
The InChIKey is UDZPLTJVCPMKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-2-5-16-8-10-7-13(18-17-10)11-6-9(14)3-4-12(11)15/h3-4,6-7,16H,2,5,8H2,1H3,(H,17,18).
What are the key properties of N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine?
N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine has a molecular weight of 312.19 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2-fluorophenyl)-1H-pyrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82972817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).