N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine

C13H15FN4O2 — CID 82844452

IUPACN-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(-c2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C13H15FN4O2/c1-2-6-15-9-10-5-7-17(16-10)11-3-4-13(18(19)20)12(14)8-11/h3-5,7-8,15H,2,6,9H2,1H3
InChIKeyXYOSDVQSSMMVFP-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.42
Rot. Bonds6

About N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine

N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 82844452) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
PubChem CID82844452
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(-c2ccc([N+](=O)[O-])c(F)c2)n1
InChIInChI=1S/C13H15FN4O2/c1-2-6-15-9-10-5-7-17(16-10)11-3-4-13(18(19)20)12(14)8-11/h3-5,7-8,15H,2,6,9H2,1H3
InChIKeyXYOSDVQSSMMVFP-UHFFFAOYSA-N
XLogP2.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 81311227
1-(3-fluoro-4-nitrophenyl)pyrazol-3-amine
CID 102943043
N-[[1-(4-bromo-3-methoxyphenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 107623495
N-[[1-(3-chloro-4-nitrophenyl)pyrazol-3-yl]methyl]-2-methylpropan-2-amine
CID 82866046
N-[(1-pyrimidin-5-ylpyrazol-3-yl)methyl]propan-1-amine
CID 107590369
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104745
[1-(4-bromo-3-nitrophenyl)pyrazol-3-yl]methanol
CID 79767408
N-[[1-(5-chloro-2-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204456
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
1-(3-fluoro-4-nitrophenyl)-4-methylpyrazol-3-amine
CID 102943044
N-[[1-(4-fluoro-3-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66207104
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62221803

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine (CID 82844452) is N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(-c2ccc([N+](=O)[O-])c(F)c2)n1.
What is the InChIKey of N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is XYOSDVQSSMMVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-6-15-9-10-5-7-17(16-10)11-3-4-13(18(19)20)12(14)8-11/h3-5,7-8,15H,2,6,9H2,1H3.
What are the key properties of N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine has a molecular weight of 278.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 82844452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).