3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid

C10H7N3O4 — CID 2771349

IUPAC3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-1-3-7(4-2-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChIKeyYTCUAJQXEKPQMF-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.68
Rot. Bonds3

About 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid

3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 2771349) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID2771349
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1
InChIInChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-1-3-7(4-2-6)13(16)17/h1-5H,(H,11,12)(H,14,15)
InChIKeyYTCUAJQXEKPQMF-UHFFFAOYSA-N
XLogP1.68
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
Indazole-3-carboxylic acid
CID 78250
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
5-(2-chlorophenyl)-1H-pyrazole-3-carboxylic acid
CID 646303
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
3-(4-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 738819
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 940540
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid (CID 2771349) is 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1.
What is the InChIKey of 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is YTCUAJQXEKPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-10(15)9-5-8(11-12-9)6-1-3-7(4-2-6)13(16)17/h1-5H,(H,11,12)(H,14,15).
What are the key properties of 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 2771349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).