3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline

C11H11FN4O2 — CID 61350253

IUPAC3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
SMILESCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-10-2-9(12)3-11(4-10)16(17)18/h2-4,6-7,13H,5H2,1H3
InChIKeyLSKCIOGBTGNLIT-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.08
Rot. Bonds4

About 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline

3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline (PubChem CID 61350253) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
PubChem CID61350253
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
SMILESCn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-10-2-9(12)3-11(4-10)16(17)18/h2-4,6-7,13H,5H2,1H3
InChIKeyLSKCIOGBTGNLIT-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline (CID 61350253) is 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline is Cn1cc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
The InChIKey is LSKCIOGBTGNLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-10-2-9(12)3-11(4-10)16(17)18/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline?
3-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-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-4-yl)methyl]-5-nitroaniline is sourced from PubChem (CID 61350253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).