5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid

C16H11N3O4 — CID 2771356

IUPAC5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H11N3O4/c20-16(21)14-10-15(11-6-8-13(9-7-11)19(22)23)18(17-14)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeySLOGCUFSAYLPMQ-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.15
Rot. Bonds4

About 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid

5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 2771356) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
PubChem CID2771356
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
InChIInChI=1S/C16H11N3O4/c20-16(21)14-10-15(11-6-8-13(9-7-11)19(22)23)18(17-14)12-4-2-1-3-5-12/h1-10H,(H,20,21)
InChIKeySLOGCUFSAYLPMQ-UHFFFAOYSA-N
XLogP3.15
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid (CID 2771356) is 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is SLOGCUFSAYLPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c20-16(21)14-10-15(11-6-8-13(9-7-11)19(22)23)18(17-14)12-4-2-1-3-5-12/h1-10H,(H,20,21).
What are the key properties of 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid?
5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 2771356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).