4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

C12H13FN4O2 — CID 106757183

IUPAC4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1ccnn1C
InChIInChI=1S/C12H13FN4O2/c1-8(11-5-6-14-16(11)2)15-10-4-3-9(13)7-12(10)17(18)19/h3-8,15H,1-2H3
InChIKeyLWCQMQWVYJSQRM-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.64
Rot. Bonds4

About 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline

4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (PubChem CID 106757183) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
PubChem CID106757183
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
SMILESCC(Nc1ccc(F)cc1[N+](=O)[O-])c1ccnn1C
InChIInChI=1S/C12H13FN4O2/c1-8(11-5-6-14-16(11)2)15-10-4-3-9(13)7-12(10)17(18)19/h3-8,15H,1-2H3
InChIKeyLWCQMQWVYJSQRM-UHFFFAOYSA-N
XLogP2.64
TPSA72.99 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 ≤ 52.64
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

4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757744
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106757712
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089
4-fluoro-2-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115590428
3-(4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 113415980
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
N-benzhydryl-4-fluoro-2-nitroaniline
CID 146162956
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718677

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline (CID 106757183) is 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is CC(Nc1ccc(F)cc1[N+](=O)[O-])c1ccnn1C.
What is the InChIKey of 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
The InChIKey is LWCQMQWVYJSQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-8(11-5-6-14-16(11)2)15-10-4-3-9(13)7-12(10)17(18)19/h3-8,15H,1-2H3.
What are the key properties of 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline?
4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline has a molecular weight of 264.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 106757183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).