1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine

C12H13FN4O2 — CID 112649227

IUPAC1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H13FN4O2/c1-8(14)10-5-15-16(7-10)6-9-2-11(13)4-12(3-9)17(18)19/h2-5,7-8H,6,14H2,1H3
InChIKeyAFZBLXGPUUFHNR-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.00
Rot. Bonds4

About 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine

1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine (PubChem CID 112649227) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
PubChem CID112649227
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
SMILESCC(N)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C12H13FN4O2/c1-8(14)10-5-15-16(7-10)6-9-2-11(13)4-12(3-9)17(18)19/h2-5,7-8H,6,14H2,1H3
InChIKeyAFZBLXGPUUFHNR-UHFFFAOYSA-N
XLogP2.00
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.00
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

1-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419889
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
1-[1-[2-(4-nitrophenyl)ethyl]pyrazol-4-yl]ethanamine
CID 55111052
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130
1-[1-[(3-fluoro-5-nitrophenyl)methyl]piperidin-2-yl]ethanamine
CID 115980968
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine (CID 112649227) is 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine is CC(N)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
The InChIKey is AFZBLXGPUUFHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-8(14)10-5-15-16(7-10)6-9-2-11(13)4-12(3-9)17(18)19/h2-5,7-8H,6,14H2,1H3.
What are the key properties of 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine?
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine has a molecular weight of 264.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine is sourced from PubChem (CID 112649227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).