5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

C10H8N4O4 — CID 2727512

IUPAC5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c11-9-8(10(15)16)5-12-13(9)6-1-3-7(4-2-6)14(17)18/h1-5H,11H2,(H,15,16)
InChIKeyVUYCAWFGQCSWAS-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.06
Rot. Bonds3

About 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid

5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 2727512) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID2727512
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H8N4O4/c11-9-8(10(15)16)5-12-13(9)6-1-3-7(4-2-6)14(17)18/h1-5H,11H2,(H,15,16)
InChIKeyVUYCAWFGQCSWAS-UHFFFAOYSA-N
XLogP1.06
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid (CID 2727512) is 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is VUYCAWFGQCSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c11-9-8(10(15)16)5-12-13(9)6-1-3-7(4-2-6)14(17)18/h1-5H,11H2,(H,15,16).
What are the key properties of 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid?
5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2727512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).