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

C11H9N3O4 — CID 54851348

IUPAC5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C11H9N3O4/c1-6-9(11(15)16)10(13-12-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,12,13)(H,15,16)
InChIKeyQQQRKZYSVMHYEA-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.99
Rot. Bonds3

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

5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 54851348) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
PubChem CID54851348
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O
InChIInChI=1S/C11H9N3O4/c1-6-9(11(15)16)10(13-12-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,12,13)(H,15,16)
InChIKeyQQQRKZYSVMHYEA-UHFFFAOYSA-N
XLogP1.99
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.99
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-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid (CID 54851348) is 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(-c2ccc([N+](=O)[O-])cc2)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is QQQRKZYSVMHYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-6-9(11(15)16)10(13-12-6)7-2-4-8(5-3-7)14(17)18/h2-5H,1H3,(H,12,13)(H,15,16).
What are the key properties of 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid?
5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 247.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 54851348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).