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

C13H15FN4O2 — CID 115989797

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
SMILESCCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN4O2/c1-3-12-9(8-17(2)16-12)7-15-10-4-5-13(18(19)20)11(14)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyIYWBAIFPCBVVCL-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.64
Rot. Bonds5

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

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline (PubChem CID 115989797) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
PubChem CID115989797
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
SMILESCCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H15FN4O2/c1-3-12-9(8-17(2)16-12)7-15-10-4-5-13(18(19)20)11(14)6-10/h4-6,8,15H,3,7H2,1-2H3
InChIKeyIYWBAIFPCBVVCL-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 83089738
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838534
N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 107462425
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3,5-dimethylaniline
CID 112549337
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfonylaniline
CID 115989506
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
1-[4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrophenyl]ethanone
CID 133444954

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline (CID 115989797) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline is CCc1nn(C)cc1CNc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
The InChIKey is IYWBAIFPCBVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-3-12-9(8-17(2)16-12)7-15-10-4-5-13(18(19)20)11(14)6-10/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline has a molecular weight of 278.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline is sourced from PubChem (CID 115989797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).