1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid

C11H8FN3O4 — CID 112647609

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O4/c12-9-1-7(2-10(3-9)15(18)19)5-14-6-8(4-13-14)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyFXKYUJQESZEAGA-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid (PubChem CID 112647609) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
PubChem CID112647609
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C11H8FN3O4/c12-9-1-7(2-10(3-9)15(18)19)5-14-6-8(4-13-14)11(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyFXKYUJQESZEAGA-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

1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
1-[(3-fluoro-5-nitrophenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 115980740
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 115980885
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]methyl]ethanamine
CID 115981335
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid (CID 112647609) is 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(Cc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid?
The InChIKey is FXKYUJQESZEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c12-9-1-7(2-10(3-9)15(18)19)5-14-6-8(4-13-14)11(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-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-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 112647609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).