2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline

C11H11FN4O2 — CID 81310700

IUPAC2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
SMILESCc1[nH]ncc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O2/c1-7-8(6-14-15-7)5-13-11-9(12)3-2-4-10(11)16(17)18/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyBPBNIHMHRSUCLV-UHFFFAOYSA-N
MW250.23 g/mol
LogP2.38
Rot. Bonds4

About 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline

2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline (PubChem CID 81310700) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
PubChem CID81310700
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline
SMILESCc1[nH]ncc1CNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN4O2/c1-7-8(6-14-15-7)5-13-11-9(12)3-2-4-10(11)16(17)18/h2-4,6,13H,5H2,1H3,(H,14,15)
InChIKeyBPBNIHMHRSUCLV-UHFFFAOYSA-N
XLogP2.38
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-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

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437
N-(2-fluoro-6-nitrophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 81313064
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
3-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 54896383
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
2-[(2-fluoro-6-nitroanilino)methyl]-6-methoxyphenol
CID 81306899
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 61022973
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline?
The IUPAC name of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline (CID 81310700) is 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline is Cc1[nH]ncc1CNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline?
The InChIKey is BPBNIHMHRSUCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-7-8(6-14-15-7)5-13-11-9(12)3-2-4-10(11)16(17)18/h2-4,6,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline?
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline has a molecular weight of 250.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-nitroaniline is sourced from PubChem (CID 81310700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).