5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid

C11H9N3O4 — CID 75360707

IUPAC5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-6-12-13-10(9)5-7-1-3-8(4-2-7)14(17)18/h1-4,6H,5H2,(H,12,13)(H,15,16)
InChIKeyMWYZQWKDPDTTIV-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.61
Rot. Bonds4

About 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid

5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 75360707) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
PubChem CID75360707
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-6-12-13-10(9)5-7-1-3-8(4-2-7)14(17)18/h1-4,6H,5H2,(H,12,13)(H,15,16)
InChIKeyMWYZQWKDPDTTIV-UHFFFAOYSA-N
XLogP1.61
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid (CID 75360707) is 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is MWYZQWKDPDTTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)9-6-12-13-10(9)5-7-1-3-8(4-2-7)14(17)18/h1-4,6H,5H2,(H,12,13)(H,15,16).
What are the key properties of 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid?
5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitrophenyl)methyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 75360707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).