methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate

C17H14N4O4 — CID 91568181

IUPACmethyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-13(15(9-12)21(23)24)18-16-10-14(19-20-16)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20)
InChIKeyFFCZQLCCNMXJKO-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate

methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate (PubChem CID 91568181) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate
PubChem CID91568181
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Namemethyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-13(15(9-12)21(23)24)18-16-10-14(19-20-16)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20)
InChIKeyFFCZQLCCNMXJKO-UHFFFAOYSA-N
XLogP3.52
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate?
The IUPAC name of methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate (CID 91568181) is methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate?
The canonical SMILES for methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate is COC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH]n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate?
The InChIKey is FFCZQLCCNMXJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-25-17(22)12-7-8-13(15(9-12)21(23)24)18-16-10-14(19-20-16)11-5-3-2-4-6-11/h2-10H,1H3,(H2,18,19,20).
What are the key properties of methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate?
methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate has a molecular weight of 338.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(5-phenyl-1H-pyrazol-3-yl)amino]benzoate is sourced from PubChem (CID 91568181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).