4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid

C12H11N3O5 — CID 107345719

IUPAC4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCOc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c16-12(17)11-10(15(18)19)8-14(13-11)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
InChIKeyBUQXLLDPXHZMIS-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.57
Rot. Bonds6

About 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid

4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid (PubChem CID 107345719) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
PubChem CID107345719
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(CCOc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c16-12(17)11-10(15(18)19)8-14(13-11)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17)
InChIKeyBUQXLLDPXHZMIS-UHFFFAOYSA-N
XLogP1.57
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.57
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'}

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Related Compounds

1-(2-hydroxyethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345471
4-nitro-1-[2-(2-oxo-1-pyridinyl)ethyl]pyrazole-3-carboxylic acid
CID 107345651
1-(2,2-difluoro-2-phenylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345653
1-(3-cyanopropyl)-4-nitropyrazole-3-carboxylic acid
CID 107345584
1-(4-cyanobutyl)-4-nitropyrazole-3-carboxylic acid
CID 107345508
1-[(3-chloro-4-fluorophenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618872
1-(2-tert-butylsulfonylethyl)-4-nitropyrazole-3-carboxylic acid
CID 107345702
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-nitropyrazole-3-carboxylic acid
CID 19618862
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
4-amino-1-[2-(3-bromophenoxy)ethyl]pyrazole-3-carboxylic acid
CID 107344238
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid (CID 107345719) is 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid is O=C(O)c1nn(CCOc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid?
The InChIKey is BUQXLLDPXHZMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c16-12(17)11-10(15(18)19)8-14(13-11)6-7-20-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,16,17).
What are the key properties of 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid?
4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-phenoxyethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 107345719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).