methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate

C12H11FN4O4 — CID 104700046

IUPACmethyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccn(C)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN4O4/c1-16-4-3-11(15-16)14-9-5-7(12(18)21-2)8(13)6-10(9)17(19)20/h3-6H,1-2H3,(H,14,15)
InChIKeyZNXCOAGXAWWORP-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate

methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate (PubChem CID 104700046) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate
PubChem CID104700046
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate
SMILESCOC(=O)c1cc(Nc2ccn(C)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN4O4/c1-16-4-3-11(15-16)14-9-5-7(12(18)21-2)8(13)6-10(9)17(19)20/h3-6H,1-2H3,(H,14,15)
InChIKeyZNXCOAGXAWWORP-UHFFFAOYSA-N
XLogP2.00
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-Oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 4795953
ethyl 4-{[(3-nitro-1H-pyrazol-1-yl)acetyl]amino}benzoate
CID 1256540
methyl 4-((5-methyl-1H-pyrazol-3-yl)amino)-3-nitrobenzoate
CID 91058859
methyl 3-nitro-4-((5-phenyl-1H-pyrazol-3-yl)amino)benzoate
CID 91568181
methyl 4-(5-amino-3-phenyl-1H-pyrazol-1-yl)-3-nitrobenzoate
CID 91231880
Ethyl 4-(3-nitropyrazol-1-yl)benzoate
CID 139095363
Methyl 4-amino-3-fluoro-5-(2-pyrazol-1-ylethylamino)benzoate
CID 168192075
Methyl 3-fluoro-4-nitro-5-(2-pyrazol-1-ylethylamino)benzoate
CID 168935528
methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate
CID 171069227
Methyl 3-fluoro-2-methyl-4-(3-nitropyrazol-1-yl)benzoate
CID 177763977
Methyl 3-fluoro-4-(3-nitropyrazol-1-yl)benzoate
CID 177764118
Methyl 4-(3-aminopyrazol-1-yl)-2-fluorobenzoate
CID 177764347

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate?
The IUPAC name of methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate (CID 104700046) is methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate?
The canonical SMILES for methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate is COC(=O)c1cc(Nc2ccn(C)n2)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate?
The InChIKey is ZNXCOAGXAWWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-16-4-3-11(15-16)14-9-5-7(12(18)21-2)8(13)6-10(9)17(19)20/h3-6H,1-2H3,(H,14,15).
What are the key properties of methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate?
methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate has a molecular weight of 294.24 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(1-methylpyrazol-3-yl)amino]-4-nitrobenzoate is sourced from PubChem (CID 104700046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).