1-methyl-4-nitropyrazole-3-carboxylic acid

C5H5N3O4 — CID 535976

IUPAC1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKeyOMMBYRSUPXNTEK-UHFFFAOYSA-N
MW171.11 g/mol
LogP0.03
Rot. Bonds2

About 1-methyl-4-nitropyrazole-3-carboxylic acid

1-methyl-4-nitropyrazole-3-carboxylic acid (PubChem CID 535976) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 1-methyl-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitropyrazole-3-carboxylic acid
PubChem CID535976
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)O)n1
InChIInChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10)
InChIKeyOMMBYRSUPXNTEK-UHFFFAOYSA-N
XLogP0.03
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 50.03
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-methyl-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-4-nitropyrazole-3-carboxylic acid (CID 535976) is 1-methyl-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitropyrazole-3-carboxylic acid is Cn1cc([N+](=O)[O-])c(C(=O)O)n1.
What is the InChIKey of 1-methyl-4-nitropyrazole-3-carboxylic acid?
The InChIKey is OMMBYRSUPXNTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-7-2-3(8(11)12)4(6-7)5(9)10/h2H,1H3,(H,9,10).
What are the key properties of 1-methyl-4-nitropyrazole-3-carboxylic acid?
1-methyl-4-nitropyrazole-3-carboxylic acid has a molecular weight of 171.11 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 535976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).