5-methyl-4-nitropyrazole-1-carboxylic acid

C5H5N3O4 — CID 90039126

IUPAC5-methyl-4-nitropyrazole-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnn1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-3-4(8(11)12)2-6-7(3)5(9)10/h2H,1H3,(H,9,10)
InChIKeyWOEVMYASLQCFHE-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.63
Rot. Bonds1

About 5-methyl-4-nitropyrazole-1-carboxylic acid

5-methyl-4-nitropyrazole-1-carboxylic acid (PubChem CID 90039126) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 5-methyl-4-nitropyrazole-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-nitropyrazole-1-carboxylic acid
PubChem CID90039126
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name5-methyl-4-nitropyrazole-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnn1C(=O)O
InChIInChI=1S/C5H5N3O4/c1-3-4(8(11)12)2-6-7(3)5(9)10/h2H,1H3,(H,9,10)
InChIKeyWOEVMYASLQCFHE-UHFFFAOYSA-N
XLogP0.63
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.63
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-methyl-4-nitropyrazole-1-carboxylic acid?
The IUPAC name of 5-methyl-4-nitropyrazole-1-carboxylic acid (CID 90039126) is 5-methyl-4-nitropyrazole-1-carboxylic acid.
What is the SMILES notation for 5-methyl-4-nitropyrazole-1-carboxylic acid?
The canonical SMILES for 5-methyl-4-nitropyrazole-1-carboxylic acid is Cc1c([N+](=O)[O-])cnn1C(=O)O.
What is the InChIKey of 5-methyl-4-nitropyrazole-1-carboxylic acid?
The InChIKey is WOEVMYASLQCFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-3-4(8(11)12)2-6-7(3)5(9)10/h2H,1H3,(H,9,10).
What are the key properties of 5-methyl-4-nitropyrazole-1-carboxylic acid?
5-methyl-4-nitropyrazole-1-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitropyrazole-1-carboxylic acid is sourced from PubChem (CID 90039126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).