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

C10H7N3O4 — CID 19624552

IUPAC1-(4-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H7N3O4/c14-10(15)9-5-6-12(11-9)7-1-3-8(4-2-7)13(16)17/h1-6H,(H,14,15)
InChIKeySHDKECMZGJJFQA-UHFFFAOYSA-N
MW233.18 g/mol
LogP1.48
Rot. Bonds3

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

1-(4-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 19624552) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 1-(4-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID19624552
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name1-(4-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H7N3O4/c14-10(15)9-5-6-12(11-9)7-1-3-8(4-2-7)13(16)17/h1-6H,(H,14,15)
InChIKeySHDKECMZGJJFQA-UHFFFAOYSA-N
XLogP1.48
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 51.48
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 1-(4-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-nitrophenyl)pyrazole-3-carboxylic acid (CID 19624552) is 1-(4-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-nitrophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-(4-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SHDKECMZGJJFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-10(15)9-5-6-12(11-9)7-1-3-8(4-2-7)13(16)17/h1-6H,(H,14,15).
What are the key properties of 1-(4-nitrophenyl)pyrazole-3-carboxylic acid?
1-(4-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 233.18 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).