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

C11H11FN4O2 — CID 47364369

IUPAC2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCn1cc(CNc2ccc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-11-3-2-9(16(17)18)4-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyLEXAJNFHIJAGLQ-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.08
Rot. Bonds4

About 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline

2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 47364369) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID47364369
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCn1cc(CNc2ccc([N+](=O)[O-])cc2F)cn1
InChIInChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-11-3-2-9(16(17)18)4-10(11)12/h2-4,6-7,13H,5H2,1H3
InChIKeyLEXAJNFHIJAGLQ-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'}

Analyze 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-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

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
2-fluoro-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 103883709
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
N-[(4-cyclopropylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 79970234
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829004
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-dinitroaniline
CID 133411766
4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 60781055

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline (CID 47364369) is 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline is Cn1cc(CNc2ccc([N+](=O)[O-])cc2F)cn1.
What is the InChIKey of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is LEXAJNFHIJAGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-15-7-8(6-14-15)5-13-11-3-2-9(16(17)18)4-10(11)12/h2-4,6-7,13H,5H2,1H3.
What are the key properties of 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline?
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-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 2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 47364369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).