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

C11H10ClFN4O2 — CID 66078961

IUPAC4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1nccc1CNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN4O2/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
InChIKeyWIVWEYZWZGTTJU-UHFFFAOYSA-N
MW284.68 g/mol
LogP2.73
Rot. Bonds4

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

4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline (PubChem CID 66078961) has the molecular formula C11H10ClFN4O2 and a molecular weight of 284.68 g/mol. Its IUPAC name is 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
PubChem CID66078961
Molecular FormulaC11H10ClFN4O2
Molecular Weight284.68 g/mol
Exact Mass284.05
IUPAC Name4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1nccc1CNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10ClFN4O2/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
InChIKeyWIVWEYZWZGTTJU-UHFFFAOYSA-N
XLogP2.73
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.73
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-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
5-chloro-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663388
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
5-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 103007631
4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
N-[(2-ethylpyrazol-3-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 114555274
2-iodo-N-[(2-methylpyrazol-3-yl)methyl]-4-nitroaniline
CID 66094521
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79176407
6-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitropyridin-2-amine
CID 103911595
5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
4-bromo-2-fluoro-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 43663168

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline (CID 66078961) is 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline is Cn1nccc1CNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is WIVWEYZWZGTTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN4O2/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-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline?
4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 284.68 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 66078961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).