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

C12H13FN4O2 — CID 106757712

IUPAC2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)c1ccnn1C
InChIInChI=1S/C12H13FN4O2/c1-8(12-5-6-14-16(12)2)15-11-4-3-9(17(18)19)7-10(11)13/h3-8,15H,1-2H3
InChIKeyVNLDRRCVZSYEPF-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.64
Rot. Bonds4

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

2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline (PubChem CID 106757712) has the molecular formula C12H13FN4O2 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
PubChem CID106757712
Molecular FormulaC12H13FN4O2
Molecular Weight264.26 g/mol
Exact Mass264.10
IUPAC Name2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1F)c1ccnn1C
InChIInChI=1S/C12H13FN4O2/c1-8(12-5-6-14-16(12)2)15-11-4-3-9(17(18)19)7-10(11)13/h3-8,15H,1-2H3
InChIKeyVNLDRRCVZSYEPF-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-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757183
4,5-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 106757744
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
N-but-3-yn-2-yl-2-fluoro-4-nitroaniline
CID 114383018
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
2-(2-fluoro-4-nitroanilino)-N-phenylpropanamide
CID 133311026
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
2-fluoro-4-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679738
2-fluoro-4-nitro-N-[1-(oxan-4-yl)ethyl]aniline
CID 103768416
3-(2-fluoro-4-nitroanilino)-3-methylbutan-2-ol
CID 115865832
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline (CID 106757712) is 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1F)c1ccnn1C.
What is the InChIKey of 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is VNLDRRCVZSYEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O2/c1-8(12-5-6-14-16(12)2)15-11-4-3-9(17(18)19)7-10(11)13/h3-8,15H,1-2H3.
What are the key properties of 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-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 2-fluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106757712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).