methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate

C11H9N3O4 — CID 115512427

IUPACmethyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4/c1-18-11(15)7-2-3-9(8-5-12-13-6-8)10(4-7)14(16)17/h2-6H,1H3,(H,12,13)
InChIKeyXEQXLFFSLIRHAU-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.77
Rot. Bonds3

About methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate

methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate (PubChem CID 115512427) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
PubChem CID115512427
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Namemethyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9N3O4/c1-18-11(15)7-2-3-9(8-5-12-13-6-8)10(4-7)14(16)17/h2-6H,1H3,(H,12,13)
InChIKeyXEQXLFFSLIRHAU-UHFFFAOYSA-N
XLogP1.77
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-nitro-4-pyridin-4-ylbenzoate
CID 46317476
methyl 3-isocyano-4-(1H-pyrazol-4-yl)benzoate
CID 159332572
methyl 3-(difluoromethoxy)-4-(1H-pyrazol-4-yl)benzoate
CID 90376432
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
3-[2-nitro-4-(1H-pyrazol-4-yl)phenyl]pyridine
CID 155271804
methyl 4-(3-bromofuran-2-yl)-3-nitrobenzoate
CID 115512499
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]-3-nitrobenzoate
CID 21105769
methyl 6-(1H-pyrazol-4-yl)pyridine-3-carboxylate
CID 126673838
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate?
The IUPAC name of methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate (CID 115512427) is methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate?
The canonical SMILES for methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate is COC(=O)c1ccc(-c2cn[nH]c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate?
The InChIKey is XEQXLFFSLIRHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-18-11(15)7-2-3-9(8-5-12-13-6-8)10(4-7)14(16)17/h2-6H,1H3,(H,12,13).
What are the key properties of methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate?
methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate has a molecular weight of 247.21 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(1H-pyrazol-4-yl)benzoate is sourced from PubChem (CID 115512427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).