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

C11H11FN4O2 — CID 82873151

IUPAC3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1ccc(CNc2cccc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H11FN4O2/c1-15-6-5-8(14-15)7-13-10-4-2-3-9(12)11(10)16(17)18/h2-6,13H,7H2,1H3
InChIKeyZRQADTXOWWCVBN-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.08
Rot. Bonds4

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

3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (PubChem CID 82873151) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
PubChem CID82873151
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
SMILESCn1ccc(CNc2cccc(F)c2[N+](=O)[O-])n1
InChIInChI=1S/C11H11FN4O2/c1-15-6-5-8(14-15)7-13-10-4-2-3-9(12)11(10)16(17)18/h2-6,13H,7H2,1H3
InChIKeyZRQADTXOWWCVBN-UHFFFAOYSA-N
XLogP2.08
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.08
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

3,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873420
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
N'-(3-fluoro-2-nitrophenyl)-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60790330
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 82874401
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
4-chloro-2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866817
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
3-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 61043004

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline (CID 82873151) is 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is Cn1ccc(CNc2cccc(F)c2[N+](=O)[O-])n1.
What is the InChIKey of 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
The InChIKey is ZRQADTXOWWCVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-15-6-5-8(14-15)7-13-10-4-2-3-9(12)11(10)16(17)18/h2-6,13H,7H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline?
3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline has a molecular weight of 250.23 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82873151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).