1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid

C11H8FN3O4 — CID 107349890

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H8FN3O4/c12-10-7(2-1-3-9(10)15(18)19)6-14-5-4-8(13-14)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyZMJRNEAYQQDGOO-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.68
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid

1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid (PubChem CID 107349890) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
PubChem CID107349890
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(Cc2cccc([N+](=O)[O-])c2F)n1
InChIInChI=1S/C11H8FN3O4/c12-10-7(2-1-3-9(10)15(18)19)6-14-5-4-8(13-14)11(16)17/h1-5H,6H2,(H,16,17)
InChIKeyZMJRNEAYQQDGOO-UHFFFAOYSA-N
XLogP1.68
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 51.68
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

2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
CID 81312471
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
CID 107350087
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 107353549

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid (CID 107349890) is 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(Cc2cccc([N+](=O)[O-])c2F)n1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid?
The InChIKey is ZMJRNEAYQQDGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c12-10-7(2-1-3-9(10)15(18)19)6-14-5-4-8(13-14)11(16)17/h1-5H,6H2,(H,16,17).
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid?
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid has a molecular weight of 265.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 107349890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).