5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

C12H10FN3O5 — CID 116629736

IUPAC5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H10FN3O5/c1-15-11(8(5-14-15)12(17)18)6-21-7-2-3-10(16(19)20)9(13)4-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyQGVSKZOLRSBVQT-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.74
Rot. Bonds5

About 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116629736) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116629736
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1COc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H10FN3O5/c1-15-11(8(5-14-15)12(17)18)6-21-7-2-3-10(16(19)20)9(13)4-7/h2-5H,6H2,1H3,(H,17,18)
InChIKeyQGVSKZOLRSBVQT-UHFFFAOYSA-N
XLogP1.74
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
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'}

Analyze 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-acetyl-3-fluorophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107714417
5-[(3-bromophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629524
1-methyl-5-[(3-methylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629519
1-methyl-5-[(3-methyl-4-propan-2-ylphenoxy)methyl]pyrazole-4-carboxylic acid
CID 116629505
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912
4-[(Z)-3-chloro-2-methylprop-2-enoxy]-2-fluoro-1-nitrobenzene
CID 106440888
benzyl 2-(3-fluoro-4-nitrophenoxy)acetate
CID 118213600
5-[(3-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 112687927
3-[(3-fluoro-4-nitrophenoxy)methyl]pyridine
CID 22010197
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 107675415
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116629736) is 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1COc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is QGVSKZOLRSBVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c1-15-11(8(5-14-15)12(17)18)6-21-7-2-3-10(16(19)20)9(13)4-7/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 295.23 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116629736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).