4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline

C11H10BrFN4O2 — CID 66110672

IUPAC4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1nccc1CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrFN4O2/c1-16-7(2-3-15-16)6-14-10-5-9(13)8(12)4-11(10)17(18)19/h2-5,14H,6H2,1H3
InChIKeyVITCIVYHZYXYMF-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.84
Rot. Bonds4

About 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline

4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline (PubChem CID 66110672) has the molecular formula C11H10BrFN4O2 and a molecular weight of 329.13 g/mol. Its IUPAC name is 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
PubChem CID66110672
Molecular FormulaC11H10BrFN4O2
Molecular Weight329.13 g/mol
Exact Mass328.00
IUPAC Name4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1nccc1CNc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10BrFN4O2/c1-16-7(2-3-15-16)6-14-10-5-9(13)8(12)4-11(10)17(18)19/h2-5,14H,6H2,1H3
InChIKeyVITCIVYHZYXYMF-UHFFFAOYSA-N
XLogP2.84
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.84
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'}

Analyze 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66078961
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663168
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 66111461
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
1-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 66111840
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79176407
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline (CID 66110672) is 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline is Cn1nccc1CNc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is VITCIVYHZYXYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4O2/c1-16-7(2-3-15-16)6-14-10-5-9(13)8(12)4-11(10)17(18)19/h2-5,14H,6H2,1H3.
What are the key properties of 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 329.13 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66110672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).