1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid

C11H8FN3O4 — CID 122171724

IUPAC1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4/c12-9-4-2-1-3-7(9)5-14-6-8(11(16)17)10(13-14)15(18)19/h1-4,6H,5H2,(H,16,17)
InChIKeyGLLDDZKBNCVJNZ-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.68
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid (PubChem CID 122171724) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
PubChem CID122171724
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2ccccc2F)nc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4/c12-9-4-2-1-3-7(9)5-14-6-8(11(16)17)10(13-14)15(18)19/h1-4,6H,5H2,(H,16,17)
InChIKeyGLLDDZKBNCVJNZ-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

4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
1-[(2-fluorophenyl)methyl]-4-methyl-3-nitropyrazole
CID 171134022
1-[(2-fluorophenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 86815511
1-[(2-fluorophenyl)methyl]-3-piperidin-1-ylsulfonylpyrazole-4-carboxylic acid
CID 53172500
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
1-[(2-chloro-3-fluorophenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345696
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[(2,6-difluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114930567
1-[(2-bromo-3-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 115371516
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid (CID 122171724) is 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid is O=C(O)c1cn(Cc2ccccc2F)nc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid?
The InChIKey is GLLDDZKBNCVJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c12-9-4-2-1-3-7(9)5-14-6-8(11(16)17)10(13-14)15(18)19/h1-4,6H,5H2,(H,16,17).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-nitropyrazole-4-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-fluorophenyl)methyl]-3-nitropyrazole-4-carboxylic acid is sourced from PubChem (CID 122171724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).