methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate

C13H12FN3O4 — CID 104699083

IUPACmethyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(-n2nc(C)cc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H12FN3O4/c1-7-4-8(2)16(15-7)11-5-9(13(18)21-3)10(14)6-12(11)17(19)20/h4-6H,1-3H3
InChIKeyBOOQALABSSQWPE-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.32
Rot. Bonds3

About methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate

methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate (PubChem CID 104699083) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
PubChem CID104699083
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Namemethyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate
SMILESCOC(=O)c1cc(-n2nc(C)cc2C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H12FN3O4/c1-7-4-8(2)16(15-7)11-5-9(13(18)21-3)10(14)6-12(11)17(19)20/h4-6H,1-3H3
InChIKeyBOOQALABSSQWPE-UHFFFAOYSA-N
XLogP2.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
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

methyl 5-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699097
methyl 2-fluoro-5-methyl-4-nitrobenzoate
CID 134648424
methyl 2-fluoro-5-morpholin-4-yl-4-nitrobenzoate
CID 104699514
methyl 2-fluoro-4-nitro-5-(1-oxo-1,4-thiazinan-4-yl)benzoate
CID 104699818
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
methyl 2-fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrobenzoate
CID 106921179
methyl 2-fluoro-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzoate
CID 104700162
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 5-amino-2-(3,5-dimethylpyrazol-1-yl)benzoate
CID 61311497
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate?
The IUPAC name of methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate (CID 104699083) is methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate.
What is the SMILES notation for methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate?
The canonical SMILES for methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate is COC(=O)c1cc(-n2nc(C)cc2C)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate?
The InChIKey is BOOQALABSSQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-7-4-8(2)16(15-7)11-5-9(13(18)21-3)10(14)6-12(11)17(19)20/h4-6H,1-3H3.
What are the key properties of methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate?
methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate has a molecular weight of 293.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethylpyrazol-1-yl)-2-fluoro-4-nitrobenzoate is sourced from PubChem (CID 104699083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).