1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

C13H15FN4O2 — CID 62732140

IUPAC1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H15FN4O2/c1-9(15-2)11-6-16-17(8-11)7-10-5-12(14)3-4-13(10)18(19)20/h3-6,8-9,15H,7H2,1-2H3
InChIKeyNBZFNZSRPBEJST-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.26
Rot. Bonds5

About 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine

1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (PubChem CID 62732140) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
PubChem CID62732140
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Name1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H15FN4O2/c1-9(15-2)11-6-16-17(8-11)7-10-5-12(14)3-4-13(10)18(19)20/h3-6,8-9,15H,7H2,1-2H3
InChIKeyNBZFNZSRPBEJST-UHFFFAOYSA-N
XLogP2.26
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62731244
1-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193858
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
N-ethyl-1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]ethanamine
CID 79109027
1-[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 55108884
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
4,5-dichloro-2-[(5-fluoro-2-nitrophenyl)methyl]pyridazin-3-one
CID 47293660
2-[1-[(5-fluoro-2-nitrophenyl)methyl]triazol-4-yl]ethanol
CID 62402055
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine (CID 62732140) is 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is CNC(C)c1cnn(Cc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
The InChIKey is NBZFNZSRPBEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-9(15-2)11-6-16-17(8-11)7-10-5-12(14)3-4-13(10)18(19)20/h3-6,8-9,15H,7H2,1-2H3.
What are the key properties of 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine?
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine has a molecular weight of 278.29 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 62732140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).