4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

C11H12FN5O2 — CID 79523892

IUPAC4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2ccc(F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H12FN5O2/c1-16-11(13)7(6-15-16)5-14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6,14H,5,13H2,1H3
InChIKeyZFCSJDUUYFVOIB-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.66
Rot. Bonds4

About 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine

4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (PubChem CID 79523892) has the molecular formula C11H12FN5O2 and a molecular weight of 265.25 g/mol. Its IUPAC name is 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
PubChem CID79523892
Molecular FormulaC11H12FN5O2
Molecular Weight265.25 g/mol
Exact Mass265.10
IUPAC Name4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCn1ncc(CNc2ccc(F)cc2[N+](=O)[O-])c1N
InChIInChI=1S/C11H12FN5O2/c1-16-11(13)7(6-15-16)5-14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6,14H,5,13H2,1H3
InChIKeyZFCSJDUUYFVOIB-UHFFFAOYSA-N
XLogP1.66
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 103594222
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-fluorobenzamide
CID 79523714
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(3-ethylimidazol-4-yl)methyl]-4-fluoro-2-nitroaniline
CID 66134402
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
4-fluoro-N-[(1-methyltriazol-4-yl)methyl]-2-nitroaniline
CID 55113981
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81136342
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (CID 79523892) is 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is Cn1ncc(CNc2ccc(F)cc2[N+](=O)[O-])c1N.
What is the InChIKey of 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The InChIKey is ZFCSJDUUYFVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5O2/c1-16-11(13)7(6-15-16)5-14-9-3-2-8(12)4-10(9)17(18)19/h2-4,6,14H,5,13H2,1H3.
What are the key properties of 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine has a molecular weight of 265.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 79523892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).