N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine

C13H15FN4O2 — CID 81311227

IUPACN-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(-c2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15FN4O2/c1-2-7-15-9-10-6-8-17(16-10)13-11(14)4-3-5-12(13)18(19)20/h3-6,8,15H,2,7,9H2,1H3
InChIKeyFHGFQHMSDPVIMJ-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.42
Rot. Bonds6

About N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine

N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 81311227) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
PubChem CID81311227
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(-c2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H15FN4O2/c1-2-7-15-9-10-6-8-17(16-10)13-11(14)4-3-5-12(13)18(19)20/h3-6,8,15H,2,7,9H2,1H3
InChIKeyFHGFQHMSDPVIMJ-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-(3-fluoro-4-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 82844452
3-(chloromethyl)-1-(2-fluoro-6-nitrophenyl)pyrazole
CID 81311925
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
2-nitro-6-(propylaminomethyl)phenol
CID 138521206
N-[(1-pyrimidin-5-ylpyrazol-3-yl)methyl]propan-1-amine
CID 107590369
1-[1-(2-fluoro-6-nitrophenyl)triazol-4-yl]butan-1-amine
CID 106227245
N-[[1-[(2,6-difluorophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719254
N-[[1-[(2-chloro-6-nitrophenyl)methyl]triazol-4-yl]methyl]propan-1-amine
CID 66194525
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide
CID 64780213
N-[[2-(2-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288571

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine (CID 81311227) is N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(-c2c(F)cccc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is FHGFQHMSDPVIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-2-7-15-9-10-6-8-17(16-10)13-11(14)4-3-5-12(13)18(19)20/h3-6,8,15H,2,7,9H2,1H3.
What are the key properties of N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-(2-fluoro-6-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-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 81311227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).