1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

C12H10FN3O5 — CID 43381180

IUPAC1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2[N+](=O)[O-])cc1CCO
InChIInChI=1S/C12H10FN3O5/c13-8-1-2-9(10(5-8)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyVHMZHBUEKCQJFB-UHFFFAOYSA-N
MW295.23 g/mol
LogP1.15
Rot. Bonds5

About 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid

1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (PubChem CID 43381180) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
PubChem CID43381180
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)cc2[N+](=O)[O-])cc1CCO
InChIInChI=1S/C12H10FN3O5/c13-8-1-2-9(10(5-8)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19)
InChIKeyVHMZHBUEKCQJFB-UHFFFAOYSA-N
XLogP1.15
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

1-(3-chloro-4-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 82865897
1-(2-bromo-4-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43363510
1-(5-bromo-4-fluoro-2-methylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107592966
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
4-(2-hydroxyethyl)-1-naphthalen-1-ylpyrazole-3-carboxylic acid
CID 43318037
1-(4-fluoro-2-nitrophenyl)-5-methyltriazole-4-carboxylic acid
CID 43381072
1-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43173419
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133814

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid (CID 43381180) is 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(-c2ccc(F)cc2[N+](=O)[O-])cc1CCO.
What is the InChIKey of 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is VHMZHBUEKCQJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c13-8-1-2-9(10(5-8)16(20)21)15-6-7(3-4-17)11(14-15)12(18)19/h1-2,5-6,17H,3-4H2,(H,18,19).
What are the key properties of 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid?
1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 295.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-nitrophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 43381180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).