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

C12H14FN5O2 — CID 103594222

IUPAC4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCc1cc(NCc2cnn(C)c2N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN5O2/c1-7-3-10(11(18(19)20)4-9(7)13)15-5-8-6-16-17(2)12(8)14/h3-4,6,15H,5,14H2,1-2H3
InChIKeyQRJGGMDDULZFFA-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.97
Rot. Bonds4

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

4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (PubChem CID 103594222) has the molecular formula C12H14FN5O2 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
PubChem CID103594222
Molecular FormulaC12H14FN5O2
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
SMILESCc1cc(NCc2cnn(C)c2N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN5O2/c1-7-3-10(11(18(19)20)4-9(7)13)15-5-8-6-16-17(2)12(8)14/h3-4,6,15H,5,14H2,1-2H3
InChIKeyQRJGGMDDULZFFA-UHFFFAOYSA-N
XLogP1.97
TPSA99.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.97
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-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79523892
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
4-[(4-methoxy-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 79524317
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81136342
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-fluorobenzamide
CID 79523714
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The IUPAC name of 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine (CID 103594222) is 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The canonical SMILES for 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is Cc1cc(NCc2cnn(C)c2N)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
The InChIKey is QRJGGMDDULZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2/c1-7-3-10(11(18(19)20)4-9(7)13)15-5-8-6-16-17(2)12(8)14/h3-4,6,15H,5,14H2,1-2H3.
What are the key properties of 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine?
4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine has a molecular weight of 279.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-5-methyl-2-nitroanilino)methyl]-1-methylpyrazol-5-amine is sourced from PubChem (CID 103594222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).