N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline

C12H12F2N4O2 — CID 114555274

IUPACN-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
SMILESCCn1nccc1CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N4O2/c1-2-17-8(3-4-16-17)7-15-11-6-12(18(19)20)10(14)5-9(11)13/h3-6,15H,2,7H2,1H3
InChIKeyZJCJDLJEYIUOEA-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.70
Rot. Bonds5

About N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline

N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline (PubChem CID 114555274) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
PubChem CID114555274
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC NameN-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
SMILESCCn1nccc1CNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N4O2/c1-2-17-8(3-4-16-17)7-15-11-6-12(18(19)20)10(14)5-9(11)13/h3-6,15H,2,7H2,1H3
InChIKeyZJCJDLJEYIUOEA-UHFFFAOYSA-N
XLogP2.70
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.70
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

5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
N-[(2-ethylpyrazol-3-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 114555991
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methylaniline
CID 115777063
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81413065
N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-5-methylsulfonylaniline
CID 114555098
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline (CID 114555274) is N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline is CCn1nccc1CNc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is ZJCJDLJEYIUOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N4O2/c1-2-17-8(3-4-16-17)7-15-11-6-12(18(19)20)10(14)5-9(11)13/h3-6,15H,2,7H2,1H3.
What are the key properties of N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline?
N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 282.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 114555274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).