5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid

C13H11N3O6 — CID 117490542

IUPAC5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H11N3O6/c1-15-10(6-8(14-15)12(17)18)11-7(13(19)22-2)4-3-5-9(11)16(20)21/h3-6H,1-2H3,(H,17,18)
InChIKeyCIBKLFNUGKCNDZ-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.48
Rot. Bonds4

About 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid

5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117490542) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117490542
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H11N3O6/c1-15-10(6-8(14-15)12(17)18)11-7(13(19)22-2)4-3-5-9(11)16(20)21/h3-6H,1-2H3,(H,17,18)
InChIKeyCIBKLFNUGKCNDZ-UHFFFAOYSA-N
XLogP1.48
TPSA124.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.48
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

sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
CID 2325346
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
5-(furan-2-yl)-1-methylpyrazole-3-carboxylic acid
CID 7537639
methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
CID 117352620
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
methyl 2-(benzenesulfonylmethyl)-3-nitrobenzoate
CID 1473503

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid (CID 117490542) is 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid is COC(=O)c1cccc([N+](=O)[O-])c1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is CIBKLFNUGKCNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-15-10(6-8(14-15)12(17)18)11-7(13(19)22-2)4-3-5-9(11)16(20)21/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117490542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).